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-18583186/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-18583186/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-18583186/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-18583186/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-18583186/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-18583186/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-18583186/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-18583186/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-18583186/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-18583186/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-18583186/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-18583186/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-18583186/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-18583186/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-18583186/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-18583186/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: 4 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -121.402550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.402550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.411958 (E_RNA) where: Base-Base interactions energy: -82.756 where: short stacking energy: -26.671 Base-Backbone interact. energy: -0.065 local terms energy: -56.448826 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 14.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.858 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -96.617825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.617825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.818826 (E_RNA) where: Base-Base interactions energy: -55.809 where: short stacking energy: -20.855 Base-Backbone interact. energy: -1.006 local terms energy: -51.118688 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 8.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.114 (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: 4 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -133.503254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.503254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.289369 (E_RNA) where: Base-Base interactions energy: -79.863 where: short stacking energy: -19.374 Base-Backbone interact. energy: -0.170 local terms energy: -66.397262 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 10.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -93.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.628920 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.269 local terms energy: -67.617643 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -122.725135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.725135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.696726 (E_RNA) where: Base-Base interactions energy: -75.956 where: short stacking energy: -29.500 Base-Backbone interact. energy: -0.207 local terms energy: -51.533374 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -101.173776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.173776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.295245 (E_RNA) where: Base-Base interactions energy: -64.434 where: short stacking energy: -23.517 Base-Backbone interact. energy: -0.315 local terms energy: -46.758037 where: bonds (distance) C4'-P energy: -5.468 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (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: 4 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -141.886847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.886847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.082719 (E_RNA) where: Base-Base interactions energy: -88.447 where: short stacking energy: -30.114 Base-Backbone interact. energy: -1.082 local terms energy: -58.682676 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -144.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.654083 (E_RNA) where: Base-Base interactions energy: -103.139 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.362 local terms energy: -52.252813 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -115.538819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.538819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.524367 (E_RNA) where: Base-Base interactions energy: -70.826 where: short stacking energy: -39.010 Base-Backbone interact. energy: -0.206 local terms energy: -54.491668 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -80.804675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.090077 (E_RNA) where: Base-Base interactions energy: -49.532 where: short stacking energy: -20.598 Base-Backbone interact. energy: -0.261 local terms energy: -45.818905 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -152.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154208 (E_RNA) where: Base-Base interactions energy: -100.801 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.494 local terms energy: -54.900775 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -103.892010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.892010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.033756 (E_RNA) where: Base-Base interactions energy: -66.080 where: short stacking energy: -23.235 Base-Backbone interact. energy: -0.076 local terms energy: -46.952874 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -8.540 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.075 (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: 4 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -155.960063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.960063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.050305 (E_RNA) where: Base-Base interactions energy: -97.287 where: short stacking energy: -42.470 Base-Backbone interact. energy: -0.255 local terms energy: -61.873123 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -165.534579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.534579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.066996 (E_RNA) where: Base-Base interactions energy: -98.393 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.390 local terms energy: -79.284459 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 12.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -118.501172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.501172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.063188 (E_RNA) where: Base-Base interactions energy: -76.454 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.713 local terms energy: -53.880096 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -180.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.530608 (E_RNA) where: Base-Base interactions energy: -129.124 where: short stacking energy: -50.455 Base-Backbone interact. energy: -0.005 local terms energy: -53.676781 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -97.383080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.008095 (E_RNA) where: Base-Base interactions energy: -50.759 where: short stacking energy: -23.979 Base-Backbone interact. energy: -0.309 local terms energy: -59.395924 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -97.177631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.759694 (E_RNA) where: Base-Base interactions energy: -63.412 where: short stacking energy: -27.447 Base-Backbone interact. energy: 1.264 local terms energy: -50.191668 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 14.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -73.982282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.982282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.504234 (E_RNA) where: Base-Base interactions energy: -49.689 where: short stacking energy: -22.881 Base-Backbone interact. energy: 0.793 local terms energy: -41.279055 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -11.153 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 13.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (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: 3 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -162.792084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.792084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.035474 (E_RNA) where: Base-Base interactions energy: -96.301 where: short stacking energy: -47.431 Base-Backbone interact. energy: -0.272 local terms energy: -73.815125 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -153.553433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.553433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.272246 (E_RNA) where: Base-Base interactions energy: -106.432 where: short stacking energy: -30.562 Base-Backbone interact. energy: -0.091 local terms energy: -50.013228 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -8.279 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -199.201063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.201063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331128 (E_RNA) where: Base-Base interactions energy: -132.720 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.281 local terms energy: -66.330460 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -108.964956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.964956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.084346 (E_RNA) where: Base-Base interactions energy: -65.116 where: short stacking energy: -24.781 Base-Backbone interact. energy: -0.262 local terms energy: -53.594184 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -95.382029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.382029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260280 (E_RNA) where: Base-Base interactions energy: -49.999 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.682 local terms energy: -58.655316 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 12.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -98.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.056884 (E_RNA) where: Base-Base interactions energy: -61.118 where: short stacking energy: -20.847 Base-Backbone interact. energy: -0.258 local terms energy: -46.297372 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -1.958 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -79.516980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.516980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.292255 (E_RNA) where: Base-Base interactions energy: -41.799 where: short stacking energy: -13.589 Base-Backbone interact. energy: -0.266 local terms energy: -49.248840 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 10.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (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: 3 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -172.242807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.938847 (E_RNA) where: Base-Base interactions energy: -111.189 where: short stacking energy: -43.664 Base-Backbone interact. energy: -1.368 local terms energy: -65.610384 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (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: -155.590164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.590164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.911157 (E_RNA) where: Base-Base interactions energy: -108.538 where: short stacking energy: -40.848 Base-Backbone interact. energy: -0.120 local terms energy: -50.253242 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -131.122731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.122731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.640258 (E_RNA) where: Base-Base interactions energy: -81.209 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.193 local terms energy: -55.470458 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -101.151829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.228963 (E_RNA) where: Base-Base interactions energy: -54.329 where: short stacking energy: -23.829 Base-Backbone interact. energy: 0.190 local terms energy: -57.090137 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -112.071571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.071571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.827079 (E_RNA) where: Base-Base interactions energy: -78.516 where: short stacking energy: -30.277 Base-Backbone interact. energy: -0.223 local terms energy: -44.033570 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -2.103 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 9.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -93.707708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.384080 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -12.030 Base-Backbone interact. energy: 1.264 local terms energy: -43.269705 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -198.827127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463858 (E_RNA) where: Base-Base interactions energy: -126.014 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.147 local terms energy: -73.834547 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -206.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734280 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -56.526 Base-Backbone interact. energy: -0.026 local terms energy: -69.217073 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -159.467952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.467952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.695266 (E_RNA) where: Base-Base interactions energy: -98.657 where: short stacking energy: -37.901 Base-Backbone interact. energy: -1.838 local terms energy: -66.984031 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 7.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -172.004355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.004355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.115976 (E_RNA) where: Base-Base interactions energy: -108.309 where: short stacking energy: -38.767 Base-Backbone interact. energy: -0.973 local terms energy: -66.834095 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -9.319 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -119.213398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.213398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.132268 (E_RNA) where: Base-Base interactions energy: -83.299 where: short stacking energy: -31.719 Base-Backbone interact. energy: -0.610 local terms energy: -47.151688 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -7.535 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -4.101 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -142.221030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.221030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.191463 (E_RNA) where: Base-Base interactions energy: -87.739 where: short stacking energy: -28.782 Base-Backbone interact. energy: -0.164 local terms energy: -60.453890 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -123.925633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.925633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.044429 (E_RNA) where: Base-Base interactions energy: -74.268 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.170 local terms energy: -56.649128 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -108.899757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743626 (E_RNA) where: Base-Base interactions energy: -70.907 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.303 local terms energy: -49.534288 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -172.242182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.242182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.187278 (E_RNA) where: Base-Base interactions energy: -118.927 where: short stacking energy: -49.917 Base-Backbone interact. energy: -0.106 local terms energy: -58.154430 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -144.089127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.089127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.620337 (E_RNA) where: Base-Base interactions energy: -103.215 where: short stacking energy: -41.296 Base-Backbone interact. energy: -0.321 local terms energy: -47.863060 where: bonds (distance) C4'-P energy: -11.529 bonds (distance) P-C4' energy: -13.219 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -7.718 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -158.933731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.933731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.238127 (E_RNA) where: Base-Base interactions energy: -96.824 where: short stacking energy: -42.151 Base-Backbone interact. energy: -0.361 local terms energy: -69.053012 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -11.860 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -8.714 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: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -131.679174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.679174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.529014 (E_RNA) where: Base-Base interactions energy: -92.446 where: short stacking energy: -35.893 Base-Backbone interact. energy: -0.259 local terms energy: -45.395461 where: bonds (distance) C4'-P energy: -10.359 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -0.245 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -106.729280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.729280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.673445 (E_RNA) where: Base-Base interactions energy: -72.050 where: short stacking energy: -26.034 Base-Backbone interact. energy: -1.204 local terms energy: -42.419325 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -10.405 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -6.342 tors. eta vs tors. theta energy: 1.791 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -131.148441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.148441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041303 (E_RNA) where: Base-Base interactions energy: -81.361 where: short stacking energy: -33.931 Base-Backbone interact. energy: 1.194 local terms energy: -54.873852 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -2.756 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: 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: 4 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -160.626084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.626084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.464102 (E_RNA) where: Base-Base interactions energy: -106.621 where: short stacking energy: -36.950 Base-Backbone interact. energy: -0.176 local terms energy: -54.666706 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -5.018 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: 5 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -178.253303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.253303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.597527 (E_RNA) where: Base-Base interactions energy: -119.288 where: short stacking energy: -40.719 Base-Backbone interact. energy: -0.791 local terms energy: -61.683799 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -143.643552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.643552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.703070 (E_RNA) where: Base-Base interactions energy: -98.576 where: short stacking energy: -25.365 Base-Backbone interact. energy: -0.802 local terms energy: -51.837901 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -4.311 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -11.074 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -139.685175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.685175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.694873 (E_RNA) where: Base-Base interactions energy: -92.189 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.103 local terms energy: -51.824680 where: bonds (distance) C4'-P energy: -10.827 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -124.695225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.695225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.185762 (E_RNA) where: Base-Base interactions energy: -82.415 where: short stacking energy: -20.739 Base-Backbone interact. energy: 1.167 local terms energy: -52.937602 where: bonds (distance) C4'-P energy: -8.933 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 9.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -110.933042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.933042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.170751 (E_RNA) where: Base-Base interactions energy: -74.418 where: short stacking energy: -27.056 Base-Backbone interact. energy: 0.183 local terms energy: -45.899231 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -13.984 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 7.238 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -223.997341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.997341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.830802 (E_RNA) where: Base-Base interactions energy: -144.524 where: short stacking energy: -67.594 Base-Backbone interact. energy: -0.244 local terms energy: -80.063450 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -208.757888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.757888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.077171 (E_RNA) where: Base-Base interactions energy: -139.361 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.154 local terms energy: -71.748503 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -14.933 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -164.813765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.813765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.164323 (E_RNA) where: Base-Base interactions energy: -110.094 where: short stacking energy: -43.527 Base-Backbone interact. energy: -0.332 local terms energy: -58.737973 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -174.147100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.147100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.589965 (E_RNA) where: Base-Base interactions energy: -107.019 where: short stacking energy: -45.437 Base-Backbone interact. energy: -0.165 local terms energy: -69.405538 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -128.760374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.760374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.439344 (E_RNA) where: Base-Base interactions energy: -78.765 where: short stacking energy: -28.337 Base-Backbone interact. energy: -0.239 local terms energy: -62.458339 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -157.668895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.668895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.290843 (E_RNA) where: Base-Base interactions energy: -112.399 where: short stacking energy: -50.530 Base-Backbone interact. energy: -0.857 local terms energy: -50.707898 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -1.063 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -138.376842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.376842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.719772 (E_RNA) where: Base-Base interactions energy: -90.245 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.303 local terms energy: -56.449253 where: bonds (distance) C4'-P energy: -8.469 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -107.357742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.357742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.536525 (E_RNA) where: Base-Base interactions energy: -67.314 where: short stacking energy: -34.777 Base-Backbone interact. energy: -0.581 local terms energy: -52.259178 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -0.473 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 12.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -217.572427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.572427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.916788 (E_RNA) where: Base-Base interactions energy: -132.719 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.431 local terms energy: -85.437862 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -207.619815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.619815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.166536 (E_RNA) where: Base-Base interactions energy: -133.714 where: short stacking energy: -56.583 Base-Backbone interact. energy: -0.200 local terms energy: -77.360212 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -183.494178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.494178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.172588 (E_RNA) where: Base-Base interactions energy: -128.623 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.478 local terms energy: -61.071670 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -10.882 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -165.489946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.489946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.337277 (E_RNA) where: Base-Base interactions energy: -113.262 where: short stacking energy: -43.324 Base-Backbone interact. energy: -0.315 local terms energy: -52.760527 where: bonds (distance) C4'-P energy: -7.603 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -137.582328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.582328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.734882 (E_RNA) where: Base-Base interactions energy: -91.407 where: short stacking energy: -32.464 Base-Backbone interact. energy: -0.162 local terms energy: -54.466830 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -157.382573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.382573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.929605 (E_RNA) where: Base-Base interactions energy: -105.691 where: short stacking energy: -40.592 Base-Backbone interact. energy: -0.287 local terms energy: -55.951791 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -125.874144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.874144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.912220 (E_RNA) where: Base-Base interactions energy: -74.591 where: short stacking energy: -26.779 Base-Backbone interact. energy: -0.044 local terms energy: -55.276960 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -94.083848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.083848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.503543 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -18.896 Base-Backbone interact. energy: -0.293 local terms energy: -53.448431 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -13.291 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -217.824520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.824520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.224617 (E_RNA) where: Base-Base interactions energy: -144.200 where: short stacking energy: -60.229 Base-Backbone interact. energy: -0.193 local terms energy: -73.831378 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -13.938 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: 1 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -208.157698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.157698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157341 (E_RNA) where: Base-Base interactions energy: -134.184 where: short stacking energy: -50.116 Base-Backbone interact. energy: -0.127 local terms energy: -75.483708 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -13.847 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -189.543303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.543303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.979458 (E_RNA) where: Base-Base interactions energy: -131.918 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.061 local terms energy: -58.582546 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -5.512 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -182.867761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.867761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.466350 (E_RNA) where: Base-Base interactions energy: -117.991 where: short stacking energy: -37.414 Base-Backbone interact. energy: -0.393 local terms energy: -68.082401 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -171.444487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.444487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.378411 (E_RNA) where: Base-Base interactions energy: -113.863 where: short stacking energy: -41.304 Base-Backbone interact. energy: -0.255 local terms energy: -59.260747 where: bonds (distance) C4'-P energy: -9.149 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 1.934 (S_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: 14 Temperature: 1.221429 Total energy: -145.107969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.107969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.177033 (E_RNA) where: Base-Base interactions energy: -100.038 where: short stacking energy: -35.580 Base-Backbone interact. energy: -0.350 local terms energy: -50.789802 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -4.591 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -116.296449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.296449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.874343 (E_RNA) where: Base-Base interactions energy: -75.178 where: short stacking energy: -23.932 Base-Backbone interact. energy: 0.514 local terms energy: -49.210353 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -5.588 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 7.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -123.384800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.384800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.603863 (E_RNA) where: Base-Base interactions energy: -75.213 where: short stacking energy: -22.288 Base-Backbone interact. energy: -0.006 local terms energy: -58.698147 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -3.391 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -231.860045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.860045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.112090 (E_RNA) where: Base-Base interactions energy: -155.080 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.324 local terms energy: -76.835019 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -205.008012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.008012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.081737 (E_RNA) where: Base-Base interactions energy: -141.115 where: short stacking energy: -54.626 Base-Backbone interact. energy: 0.379 local terms energy: -64.479943 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -192.797269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.797269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.001027 (E_RNA) where: Base-Base interactions energy: -121.703 where: short stacking energy: -43.369 Base-Backbone interact. energy: -0.171 local terms energy: -71.175544 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -12.035 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -180.534154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.534154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.413858 (E_RNA) where: Base-Base interactions energy: -120.699 where: short stacking energy: -42.246 Base-Backbone interact. energy: -0.149 local terms energy: -64.878713 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -168.842172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.842172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.142939 (E_RNA) where: Base-Base interactions energy: -117.825 where: short stacking energy: -41.757 Base-Backbone interact. energy: -0.150 local terms energy: -56.284171 where: bonds (distance) C4'-P energy: -9.281 bonds (distance) P-C4' energy: -12.098 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -119.913357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.913357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.165750 (E_RNA) where: Base-Base interactions energy: -68.163 where: short stacking energy: -19.875 Base-Backbone interact. energy: 0.078 local terms energy: -56.081171 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 4.252 (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: 15 Temperature: 1.285714 Total energy: -124.537623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.537623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.735407 (E_RNA) where: Base-Base interactions energy: -75.621 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.213 local terms energy: -62.729323 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 10.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.828 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -130.651809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.651809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.767288 (E_RNA) where: Base-Base interactions energy: -72.969 where: short stacking energy: -21.324 Base-Backbone interact. energy: -0.062 local terms energy: -62.954302 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 3.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -215.263176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.263176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.315653 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -55.460 Base-Backbone interact. energy: -0.010 local terms energy: -73.784619 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -13.835 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -216.796704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.796704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.003867 (E_RNA) where: Base-Base interactions energy: -145.603 where: short stacking energy: -61.142 Base-Backbone interact. energy: -0.100 local terms energy: -71.300984 where: bonds (distance) C4'-P energy: -9.043 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -14.541 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: 4 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -179.541769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.541769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.984643 (E_RNA) where: Base-Base interactions energy: -111.658 where: short stacking energy: -43.479 Base-Backbone interact. energy: -0.014 local terms energy: -70.990032 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -177.888513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.888513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.583160 (E_RNA) where: Base-Base interactions energy: -117.347 where: short stacking energy: -46.131 Base-Backbone interact. energy: -0.280 local terms energy: -66.946931 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -14.125 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -154.682544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.061611 (E_RNA) where: Base-Base interactions energy: -108.282 where: short stacking energy: -32.996 Base-Backbone interact. energy: -0.659 local terms energy: -49.121104 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -129.278561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.278561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.463437 (E_RNA) where: Base-Base interactions energy: -73.603 where: short stacking energy: -19.327 Base-Backbone interact. energy: -0.074 local terms energy: -63.870249 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 8.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -117.485587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.485587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.432699 (E_RNA) where: Base-Base interactions energy: -80.709 where: short stacking energy: -25.826 Base-Backbone interact. energy: -0.320 local terms energy: -43.527511 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -155.129099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.129099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.825472 (E_RNA) where: Base-Base interactions energy: -94.565 where: short stacking energy: -34.569 Base-Backbone interact. energy: -0.185 local terms energy: -63.884179 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -225.966960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.966960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.058577 (E_RNA) where: Base-Base interactions energy: -144.321 where: short stacking energy: -60.273 Base-Backbone interact. energy: -0.009 local terms energy: -81.728278 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -15.068 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: 7 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -215.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.919585 (E_RNA) where: Base-Base interactions energy: -136.542 where: short stacking energy: -62.045 Base-Backbone interact. energy: -0.059 local terms energy: -79.318301 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -15.918 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -178.534384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.534384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.855815 (E_RNA) where: Base-Base interactions energy: -116.726 where: short stacking energy: -33.108 Base-Backbone interact. energy: -0.165 local terms energy: -65.645579 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -164.067425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.067425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.054292 (E_RNA) where: Base-Base interactions energy: -107.997 where: short stacking energy: -42.460 Base-Backbone interact. energy: -0.128 local terms energy: -60.696651 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -165.653934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.653934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.270656 (E_RNA) where: Base-Base interactions energy: -112.386 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.563 local terms energy: -54.322097 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 1.617 (S_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: 17 Temperature: 1.221429 Total energy: -126.375988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.375988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.892367 (E_RNA) where: Base-Base interactions energy: -82.862 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.114 local terms energy: -52.214464 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -3.036 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -125.293089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.293089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.452647 (E_RNA) where: Base-Base interactions energy: -78.586 where: short stacking energy: -18.545 Base-Backbone interact. energy: -0.695 local terms energy: -50.171616 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -6.328 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -160.813581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.813581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.509508 (E_RNA) where: Base-Base interactions energy: -93.640 where: short stacking energy: -38.491 Base-Backbone interact. energy: -1.301 local terms energy: -69.852324 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -219.529635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.529635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.679882 (E_RNA) where: Base-Base interactions energy: -148.109 where: short stacking energy: -63.550 Base-Backbone interact. energy: 1.855 local terms energy: -73.758807 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -227.855987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.855987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.717227 (E_RNA) where: Base-Base interactions energy: -147.582 where: short stacking energy: -67.124 Base-Backbone interact. energy: -0.124 local terms energy: -81.062329 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -188.902548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.902548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.836627 (E_RNA) where: Base-Base interactions energy: -127.540 where: short stacking energy: -49.767 Base-Backbone interact. energy: -0.231 local terms energy: -67.796418 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -11.918 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -163.251132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.251132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.966458 (E_RNA) where: Base-Base interactions energy: -111.760 where: short stacking energy: -42.695 Base-Backbone interact. energy: -0.277 local terms energy: -56.620766 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -163.749961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.749961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.894473 (E_RNA) where: Base-Base interactions energy: -112.166 where: short stacking energy: -30.796 Base-Backbone interact. energy: 1.036 local terms energy: -55.763818 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 3.145 (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: 2 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -137.719048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.719048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.247112 (E_RNA) where: Base-Base interactions energy: -93.403 where: short stacking energy: -32.156 Base-Backbone interact. energy: -0.434 local terms energy: -49.409812 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -5.100 tors. eta vs tors. theta energy: -4.393 Dist. restrs. and SS energy: 5.528 (S_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: 18 Temperature: 1.285714 Total energy: -148.366852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.366852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.029425 (E_RNA) where: Base-Base interactions energy: -96.240 where: short stacking energy: -41.292 Base-Backbone interact. energy: 0.155 local terms energy: -53.392260 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -7.673 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -115.657386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.657386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.354666 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -20.589 Base-Backbone interact. energy: -0.462 local terms energy: -59.230304 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 11.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -218.901540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.901540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.009405 (E_RNA) where: Base-Base interactions energy: -142.349 where: short stacking energy: -59.782 Base-Backbone interact. energy: -0.280 local terms energy: -76.380100 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -16.563 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: 1 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -212.111248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.111248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.852773 (E_RNA) where: Base-Base interactions energy: -141.037 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.073 local terms energy: -72.164611 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -183.914159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.914159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.848446 (E_RNA) where: Base-Base interactions energy: -119.378 where: short stacking energy: -36.908 Base-Backbone interact. energy: -0.143 local terms energy: -67.984783 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -152.612949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.612949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.309133 (E_RNA) where: Base-Base interactions energy: -110.979 where: short stacking energy: -29.158 Base-Backbone interact. energy: -0.389 local terms energy: -47.636419 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -1.697 tors. eta vs tors. theta energy: -6.497 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -143.650202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.650202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.936886 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -42.813 Base-Backbone interact. energy: -0.526 local terms energy: -47.585338 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -4.698 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -153.026034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.026034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.952278 (E_RNA) where: Base-Base interactions energy: -101.544 where: short stacking energy: -38.003 Base-Backbone interact. energy: -0.225 local terms energy: -56.631415 where: bonds (distance) C4'-P energy: -10.038 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -5.905 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -112.257781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.257781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.906667 (E_RNA) where: Base-Base interactions energy: -75.785 where: short stacking energy: -13.808 Base-Backbone interact. energy: -0.247 local terms energy: -42.875203 where: bonds (distance) C4'-P energy: -8.141 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -8.927 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -106.650821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.650821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.897761 (E_RNA) where: Base-Base interactions energy: -67.882 where: short stacking energy: -22.572 Base-Backbone interact. energy: 0.549 local terms energy: -51.564227 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 12.247 (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: 20 Temperature: 0.900000 Total energy: -214.242220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.242220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.371740 (E_RNA) where: Base-Base interactions energy: -141.093 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.283 local terms energy: -73.131404 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -210.059968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.059968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.183924 (E_RNA) where: Base-Base interactions energy: -142.988 where: short stacking energy: -57.504 Base-Backbone interact. energy: 0.948 local terms energy: -73.197648 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -186.803386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.803386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.623670 (E_RNA) where: Base-Base interactions energy: -127.530 where: short stacking energy: -49.714 Base-Backbone interact. energy: -0.270 local terms energy: -60.823618 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -13.485 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -163.764903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.773314 (E_RNA) where: Base-Base interactions energy: -106.525 where: short stacking energy: -40.853 Base-Backbone interact. energy: -0.129 local terms energy: -60.119074 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -160.967145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.967145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.057939 (E_RNA) where: Base-Base interactions energy: -107.003 where: short stacking energy: -38.811 Base-Backbone interact. energy: -0.509 local terms energy: -56.486636 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -152.951700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.951700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.954706 (E_RNA) where: Base-Base interactions energy: -107.822 where: short stacking energy: -48.284 Base-Backbone interact. energy: -0.297 local terms energy: -50.050968 where: bonds (distance) C4'-P energy: -10.177 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -10.012 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 5.003 (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: 8 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -107.205606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.205606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.190376 (E_RNA) where: Base-Base interactions energy: -54.240 where: short stacking energy: -22.492 Base-Backbone interact. energy: -0.510 local terms energy: -57.895866 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -2.154 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -86.147182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.147182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.234946 (E_RNA) where: Base-Base interactions energy: -57.362 where: short stacking energy: -15.295 Base-Backbone interact. energy: -0.205 local terms energy: -38.667613 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -10.039 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: 2.799 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -215.027658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.027658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.319727 (E_RNA) where: Base-Base interactions energy: -139.455 where: short stacking energy: -52.286 Base-Backbone interact. energy: -0.136 local terms energy: -76.532328 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -12.578 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -188.087267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.087267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.824006 (E_RNA) where: Base-Base interactions energy: -116.998 where: short stacking energy: -46.518 Base-Backbone interact. energy: -0.502 local terms energy: -74.048221 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -13.772 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -206.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.615126 (E_RNA) where: Base-Base interactions energy: -138.986 where: short stacking energy: -57.006 Base-Backbone interact. energy: -0.138 local terms energy: -73.926824 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -162.383011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.383011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.788253 (E_RNA) where: Base-Base interactions energy: -112.493 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.548 local terms energy: -49.747818 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -7.387 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -169.106910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.106910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.666660 (E_RNA) where: Base-Base interactions energy: -115.313 where: short stacking energy: -36.513 Base-Backbone interact. energy: 0.227 local terms energy: -56.958402 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -158.710472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.710472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.221864 (E_RNA) where: Base-Base interactions energy: -105.654 where: short stacking energy: -35.659 Base-Backbone interact. energy: -0.054 local terms energy: -58.057682 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -9.732 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -127.474328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.474328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.682322 (E_RNA) where: Base-Base interactions energy: -78.580 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.164 local terms energy: -51.442806 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 2.208 (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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -104.984084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.984084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.058336 (E_RNA) where: Base-Base interactions energy: -59.303 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.110 local terms energy: -55.645219 where: bonds (distance) C4'-P energy: -6.266 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -10.808 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -10.057 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -217.926430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.926430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.255588 (E_RNA) where: Base-Base interactions energy: -141.671 where: short stacking energy: -59.992 Base-Backbone interact. energy: -0.245 local terms energy: -76.339485 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -193.641389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.641389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.061637 (E_RNA) where: Base-Base interactions energy: -125.376 where: short stacking energy: -57.119 Base-Backbone interact. energy: -0.685 local terms energy: -70.861490 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -14.610 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -204.256589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.256589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.652993 (E_RNA) where: Base-Base interactions energy: -134.164 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.165 local terms energy: -71.487216 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.396 (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: 22 Temperature: 1.092857 Total energy: -165.949476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.949476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.972961 (E_RNA) where: Base-Base interactions energy: -98.172 where: short stacking energy: -38.051 Base-Backbone interact. energy: -0.129 local terms energy: -69.672123 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -154.238194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.238194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.953565 (E_RNA) where: Base-Base interactions energy: -106.308 where: short stacking energy: -42.472 Base-Backbone interact. energy: -0.557 local terms energy: -50.089220 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -3.050 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 2.715 (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: 22 Temperature: 1.221429 Total energy: -178.436105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.436105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.104311 (E_RNA) where: Base-Base interactions energy: -121.658 where: short stacking energy: -38.563 Base-Backbone interact. energy: -0.309 local terms energy: -60.137921 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -165.233402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.233402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.720167 (E_RNA) where: Base-Base interactions energy: -117.581 where: short stacking energy: -45.380 Base-Backbone interact. energy: -0.080 local terms energy: -56.353807 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -121.346850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.346850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.173117 (E_RNA) where: Base-Base interactions energy: -77.014 where: short stacking energy: -33.455 Base-Backbone interact. energy: -0.846 local terms energy: -46.364781 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -220.545192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.545192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.763742 (E_RNA) where: Base-Base interactions energy: -139.007 where: short stacking energy: -55.485 Base-Backbone interact. energy: -0.196 local terms energy: -81.560470 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -217.448826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.448826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.618531 (E_RNA) where: Base-Base interactions energy: -140.476 where: short stacking energy: -47.047 Base-Backbone interact. energy: -0.191 local terms energy: -77.650734 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -200.946763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.946763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.674241 (E_RNA) where: Base-Base interactions energy: -127.319 where: short stacking energy: -54.269 Base-Backbone interact. energy: -0.297 local terms energy: -75.374641 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -169.899227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.899227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.869636 (E_RNA) where: Base-Base interactions energy: -103.162 where: short stacking energy: -39.042 Base-Backbone interact. energy: -0.328 local terms energy: -69.395356 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -159.619997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.619997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.399270 (E_RNA) where: Base-Base interactions energy: -119.982 where: short stacking energy: -38.996 Base-Backbone interact. energy: -0.378 local terms energy: -43.497971 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -1.654 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -157.355207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.355207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.893545 (E_RNA) where: Base-Base interactions energy: -106.780 where: short stacking energy: -39.953 Base-Backbone interact. energy: -0.258 local terms energy: -56.267007 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -149.821467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.821467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.322106 (E_RNA) where: Base-Base interactions energy: -97.250 where: short stacking energy: -31.789 Base-Backbone interact. energy: 2.173 local terms energy: -59.656674 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 4.501 (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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -110.286009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.286009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.030211 (E_RNA) where: Base-Base interactions energy: -73.811 where: short stacking energy: -26.758 Base-Backbone interact. energy: -0.018 local terms energy: -43.201483 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -9.776 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -2.681 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -227.428718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.428718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445485 (E_RNA) where: Base-Base interactions energy: -153.851 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.261 local terms energy: -74.359528 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -220.197604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.197604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.517258 (E_RNA) where: Base-Base interactions energy: -140.306 where: short stacking energy: -60.243 Base-Backbone interact. energy: -0.251 local terms energy: -79.960236 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -17.427 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: 4 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -189.970992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.970992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.755128 (E_RNA) where: Base-Base interactions energy: -120.351 where: short stacking energy: -45.754 Base-Backbone interact. energy: -0.270 local terms energy: -71.554658 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -7.176 tors. eta vs tors. theta energy: -12.519 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -174.177322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.177322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.818464 (E_RNA) where: Base-Base interactions energy: -117.422 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.371 local terms energy: -62.416474 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -157.889973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.889973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.977147 (E_RNA) where: Base-Base interactions energy: -106.277 where: short stacking energy: -29.332 Base-Backbone interact. energy: -0.390 local terms energy: -56.776110 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -13.766 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -144.205775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.205775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.960159 (E_RNA) where: Base-Base interactions energy: -96.290 where: short stacking energy: -34.972 Base-Backbone interact. energy: -0.520 local terms energy: -52.239007 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -9.577 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -153.871508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.871508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.309566 (E_RNA) where: Base-Base interactions energy: -100.208 where: short stacking energy: -40.306 Base-Backbone interact. energy: -0.088 local terms energy: -57.305565 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -84.042215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.042215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.127093 (E_RNA) where: Base-Base interactions energy: -65.591 where: short stacking energy: -19.725 Base-Backbone interact. energy: -0.626 local terms energy: -29.909431 where: bonds (distance) C4'-P energy: -8.219 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -2.444 tors. eta vs tors. theta energy: 2.571 Dist. restrs. and SS energy: 12.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -235.314775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.314775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.414689 (E_RNA) where: Base-Base interactions energy: -151.302 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.242 local terms energy: -84.322280 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -17.762 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -218.698348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.698348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.779778 (E_RNA) where: Base-Base interactions energy: -145.718 where: short stacking energy: -62.102 Base-Backbone interact. energy: -0.011 local terms energy: -75.917127 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -192.142993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.142993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.740383 (E_RNA) where: Base-Base interactions energy: -118.663 where: short stacking energy: -52.157 Base-Backbone interact. energy: -0.284 local terms energy: -75.250583 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -161.475406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.475406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.956986 (E_RNA) where: Base-Base interactions energy: -116.841 where: short stacking energy: -33.992 Base-Backbone interact. energy: 0.371 local terms energy: -49.299803 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -8.507 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -164.827622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.827622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.888631 (E_RNA) where: Base-Base interactions energy: -106.039 where: short stacking energy: -36.740 Base-Backbone interact. energy: -0.103 local terms energy: -62.971038 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -12.728 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.224 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -169.629983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.629983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.700016 (E_RNA) where: Base-Base interactions energy: -114.295 where: short stacking energy: -43.247 Base-Backbone interact. energy: -0.232 local terms energy: -58.173443 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -143.763446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.763446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.725539 (E_RNA) where: Base-Base interactions energy: -89.947 where: short stacking energy: -36.723 Base-Backbone interact. energy: -0.306 local terms energy: -59.472203 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -85.475011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.475011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.958226 (E_RNA) where: Base-Base interactions energy: -47.380 where: short stacking energy: -21.793 Base-Backbone interact. energy: -0.484 local terms energy: -43.094908 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -1.674 tors. eta vs tors. theta energy: -2.979 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -227.840739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.840739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.141964 (E_RNA) where: Base-Base interactions energy: -145.240 where: short stacking energy: -65.980 Base-Backbone interact. energy: -0.163 local terms energy: -82.977777 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -16.489 Dist. restrs. and SS energy: 0.301 (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: 1 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -233.011678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.011678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.060182 (E_RNA) where: Base-Base interactions energy: -155.287 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.385 local terms energy: -78.128725 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -12.902 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -16.671 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -187.970834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.970834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.833675 (E_RNA) where: Base-Base interactions energy: -113.611 where: short stacking energy: -49.333 Base-Backbone interact. energy: -0.376 local terms energy: -75.846796 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -158.119208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.119208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.767822 (E_RNA) where: Base-Base interactions energy: -108.183 where: short stacking energy: -41.251 Base-Backbone interact. energy: -0.608 local terms energy: -54.977186 where: bonds (distance) C4'-P energy: -10.908 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -181.607080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.607080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.440610 (E_RNA) where: Base-Base interactions energy: -130.692 where: short stacking energy: -45.253 Base-Backbone interact. energy: -0.121 local terms energy: -53.705877 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -12.360 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -169.539838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.539838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.123486 (E_RNA) where: Base-Base interactions energy: -111.269 where: short stacking energy: -39.477 Base-Backbone interact. energy: 0.903 local terms energy: -62.757288 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -166.154371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.154371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.786230 (E_RNA) where: Base-Base interactions energy: -106.254 where: short stacking energy: -38.110 Base-Backbone interact. energy: -1.215 local terms energy: -63.445429 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -77.343526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.343526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.165431 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -19.585 Base-Backbone interact. energy: -0.982 local terms energy: -36.328066 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -8.320 flat angles C4'-P-C4' energy: -5.217 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 10.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -216.645144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.645144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.269758 (E_RNA) where: Base-Base interactions energy: -145.004 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.280 local terms energy: -74.749945 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -230.116013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.116013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.190565 (E_RNA) where: Base-Base interactions energy: -151.945 where: short stacking energy: -63.127 Base-Backbone interact. energy: -0.459 local terms energy: -77.786604 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -183.098995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.098995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.606368 (E_RNA) where: Base-Base interactions energy: -112.767 where: short stacking energy: -48.423 Base-Backbone interact. energy: -0.383 local terms energy: -72.330774 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 1.507 (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: 6 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -195.696653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.696653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.713429 (E_RNA) where: Base-Base interactions energy: -132.499 where: short stacking energy: -53.903 Base-Backbone interact. energy: -0.072 local terms energy: -65.620484 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -144.191392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.191392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.289338 (E_RNA) where: Base-Base interactions energy: -95.704 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.401 local terms energy: -51.184178 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -8.398 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -4.225 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: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -158.463101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.463101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.888792 (E_RNA) where: Base-Base interactions energy: -111.388 where: short stacking energy: -41.706 Base-Backbone interact. energy: -0.443 local terms energy: -54.798333 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.741 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -163.316099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.316099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.329668 (E_RNA) where: Base-Base interactions energy: -100.237 where: short stacking energy: -35.093 Base-Backbone interact. energy: -0.181 local terms energy: -66.912228 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -9.295 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -107.708971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.708971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.944878 (E_RNA) where: Base-Base interactions energy: -62.695 where: short stacking energy: -18.265 Base-Backbone interact. energy: -0.706 local terms energy: -52.915331 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -6.829 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -236.018643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.247590 (E_RNA) where: Base-Base interactions energy: -156.170 where: short stacking energy: -67.889 Base-Backbone interact. energy: -0.358 local terms energy: -80.750100 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -224.165754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.165754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.295063 (E_RNA) where: Base-Base interactions energy: -152.232 where: short stacking energy: -69.855 Base-Backbone interact. energy: 0.397 local terms energy: -72.460210 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -14.461 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: 28 Temperature: 1.028571 Total energy: -194.721078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.721078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.565430 (E_RNA) where: Base-Base interactions energy: -133.557 where: short stacking energy: -59.853 Base-Backbone interact. energy: 0.331 local terms energy: -65.839433 where: bonds (distance) C4'-P energy: -9.347 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -178.097241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.097241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.276523 (E_RNA) where: Base-Base interactions energy: -107.753 where: short stacking energy: -38.741 Base-Backbone interact. energy: -0.532 local terms energy: -72.991509 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -167.530519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.530519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.181860 (E_RNA) where: Base-Base interactions energy: -105.369 where: short stacking energy: -41.953 Base-Backbone interact. energy: -0.518 local terms energy: -62.552445 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -157.129978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.129978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.470093 (E_RNA) where: Base-Base interactions energy: -113.233 where: short stacking energy: -41.749 Base-Backbone interact. energy: -0.093 local terms energy: -48.144815 where: bonds (distance) C4'-P energy: -7.413 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 4.340 (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: 3 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -151.349055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.349055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.541309 (E_RNA) where: Base-Base interactions energy: -96.325 where: short stacking energy: -37.456 Base-Backbone interact. energy: -0.079 local terms energy: -58.137692 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -11.248 Dist. restrs. and SS energy: 3.192 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -111.507922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.507922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.072176 (E_RNA) where: Base-Base interactions energy: -59.440 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.281 local terms energy: -62.408274 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 10.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -229.849606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.849606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.951315 (E_RNA) where: Base-Base interactions energy: -155.582 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.891 local terms energy: -73.479109 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -18.435 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -215.113338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.113338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.280472 (E_RNA) where: Base-Base interactions energy: -140.746 where: short stacking energy: -60.647 Base-Backbone interact. energy: 1.238 local terms energy: -76.772297 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 1.167 (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: 6 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -180.806020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.806020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.184693 (E_RNA) where: Base-Base interactions energy: -118.769 where: short stacking energy: -47.835 Base-Backbone interact. energy: -0.257 local terms energy: -65.787268 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -183.580693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.580693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.462860 (E_RNA) where: Base-Base interactions energy: -128.738 where: short stacking energy: -54.025 Base-Backbone interact. energy: -0.297 local terms energy: -58.185276 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -167.098349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.098349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.946077 (E_RNA) where: Base-Base interactions energy: -111.034 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.417 local terms energy: -58.254739 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -6.768 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -152.407843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.407843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.074488 (E_RNA) where: Base-Base interactions energy: -103.193 where: short stacking energy: -30.472 Base-Backbone interact. energy: -0.144 local terms energy: -54.360167 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -147.717466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.717466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.512700 (E_RNA) where: Base-Base interactions energy: -97.980 where: short stacking energy: -28.227 Base-Backbone interact. energy: -0.342 local terms energy: -53.190685 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -3.214 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -102.238204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.238204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.787559 (E_RNA) where: Base-Base interactions energy: -62.863 where: short stacking energy: -21.932 Base-Backbone interact. energy: -0.214 local terms energy: -49.996389 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -6.416 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -231.891918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.891918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.192350 (E_RNA) where: Base-Base interactions energy: -148.207 where: short stacking energy: -64.636 Base-Backbone interact. energy: 0.314 local terms energy: -84.299611 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -15.523 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: 7 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -216.940430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.101100 (E_RNA) where: Base-Base interactions energy: -143.648 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.103 local terms energy: -73.586464 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -9.640 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -193.124626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.124626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.002702 (E_RNA) where: Base-Base interactions energy: -126.644 where: short stacking energy: -45.889 Base-Backbone interact. energy: -0.286 local terms energy: -69.921311 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -186.825979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.825979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.317908 (E_RNA) where: Base-Base interactions energy: -124.826 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.038 local terms energy: -66.602632 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -12.952 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -163.655273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.655273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.499083 (E_RNA) where: Base-Base interactions energy: -106.190 where: short stacking energy: -39.371 Base-Backbone interact. energy: -0.455 local terms energy: -59.614050 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -10.216 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -153.777170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.777170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.729738 (E_RNA) where: Base-Base interactions energy: -95.721 where: short stacking energy: -38.774 Base-Backbone interact. energy: -0.570 local terms energy: -61.453489 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -142.340368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.340368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.166345 (E_RNA) where: Base-Base interactions energy: -95.121 where: short stacking energy: -34.254 Base-Backbone interact. energy: 1.237 local terms energy: -54.282808 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -6.262 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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -127.457634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.457634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.786554 (E_RNA) where: Base-Base interactions energy: -71.833 where: short stacking energy: -20.958 Base-Backbone interact. energy: -0.532 local terms energy: -64.421426 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -235.760900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.760900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.003528 (E_RNA) where: Base-Base interactions energy: -151.258 where: short stacking energy: -63.361 Base-Backbone interact. energy: -0.090 local terms energy: -84.656133 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -18.160 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -217.077795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.077795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.117118 (E_RNA) where: Base-Base interactions energy: -145.467 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.188 local terms energy: -71.654511 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -183.969984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.969984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.224790 (E_RNA) where: Base-Base interactions energy: -121.762 where: short stacking energy: -37.509 Base-Backbone interact. energy: -0.360 local terms energy: -64.103072 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -10.124 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -201.319087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.319087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.989027 (E_RNA) where: Base-Base interactions energy: -137.159 where: short stacking energy: -59.588 Base-Backbone interact. energy: -0.720 local terms energy: -66.334004 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -175.618985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.618985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.355615 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -38.493 Base-Backbone interact. energy: -0.460 local terms energy: -69.983544 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -7.983 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: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -151.456121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.456121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.734944 (E_RNA) where: Base-Base interactions energy: -97.009 where: short stacking energy: -37.871 Base-Backbone interact. energy: -0.152 local terms energy: -56.574354 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -6.955 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -140.477831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.477831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.295431 (E_RNA) where: Base-Base interactions energy: -100.905 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.031 local terms energy: -41.984729 where: bonds (distance) C4'-P energy: -5.495 bonds (distance) P-C4' energy: -6.793 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -123.563513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.563513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.304755 (E_RNA) where: Base-Base interactions energy: -74.304 where: short stacking energy: -34.060 Base-Backbone interact. energy: -0.328 local terms energy: -59.672969 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 10.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -241.338319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.338319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.553106 (E_RNA) where: Base-Base interactions energy: -152.300 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.372 local terms energy: -88.880594 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -215.466066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.466066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.700542 (E_RNA) where: Base-Base interactions energy: -140.134 where: short stacking energy: -59.190 Base-Backbone interact. energy: 1.782 local terms energy: -77.347775 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -209.672335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.672335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.851848 (E_RNA) where: Base-Base interactions energy: -134.436 where: short stacking energy: -55.585 Base-Backbone interact. energy: 0.636 local terms energy: -76.797137 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -12.891 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -185.813647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.813647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.630972 (E_RNA) where: Base-Base interactions energy: -126.585 where: short stacking energy: -46.139 Base-Backbone interact. energy: 0.683 local terms energy: -61.506770 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -171.094511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.094511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.976384 (E_RNA) where: Base-Base interactions energy: -111.247 where: short stacking energy: -38.622 Base-Backbone interact. energy: -0.694 local terms energy: -63.467444 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -11.655 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -147.905565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.905565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.908114 (E_RNA) where: Base-Base interactions energy: -87.590 where: short stacking energy: -28.622 Base-Backbone interact. energy: 0.007 local terms energy: -65.324972 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -160.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.497721 (E_RNA) where: Base-Base interactions energy: -108.393 where: short stacking energy: -35.402 Base-Backbone interact. energy: -0.153 local terms energy: -58.951225 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -100.024893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.024893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.353898 (E_RNA) where: Base-Base interactions energy: -65.995 where: short stacking energy: -23.098 Base-Backbone interact. energy: 2.326 local terms energy: -46.684528 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -0.971 Dist. restrs. and SS energy: 10.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -236.985791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.985791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.228499 (E_RNA) where: Base-Base interactions energy: -153.947 where: short stacking energy: -63.654 Base-Backbone interact. energy: 0.211 local terms energy: -83.493267 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -19.262 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: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -218.676987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.676987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.130719 (E_RNA) where: Base-Base interactions energy: -148.790 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.396 local terms energy: -70.276210 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -12.963 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -220.381787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.381787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.036631 (E_RNA) where: Base-Base interactions energy: -146.939 where: short stacking energy: -63.406 Base-Backbone interact. energy: -0.415 local terms energy: -73.984473 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -9.001 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -179.889413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.889413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.018037 (E_RNA) where: Base-Base interactions energy: -122.092 where: short stacking energy: -46.605 Base-Backbone interact. energy: -0.095 local terms energy: -59.831422 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -179.459595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.459595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.432626 (E_RNA) where: Base-Base interactions energy: -123.663 where: short stacking energy: -40.121 Base-Backbone interact. energy: -0.429 local terms energy: -57.024461 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -145.037076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.037076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.180813 (E_RNA) where: Base-Base interactions energy: -97.788 where: short stacking energy: -41.613 Base-Backbone interact. energy: 0.699 local terms energy: -53.091705 where: bonds (distance) C4'-P energy: -12.552 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -6.788 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -146.248417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.248417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.807730 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -29.629 Base-Backbone interact. energy: -0.374 local terms energy: -57.548539 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -13.917 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -102.865144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.865144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.647318 (E_RNA) where: Base-Base interactions energy: -73.553 where: short stacking energy: -23.571 Base-Backbone interact. energy: -1.487 local terms energy: -33.607885 where: bonds (distance) C4'-P energy: -8.036 bonds (distance) P-C4' energy: -12.678 flat angles C4'-P-C4' energy: -9.351 flat angles P-C4'-P energy: -2.342 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 5.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -238.218857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.218857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.635788 (E_RNA) where: Base-Base interactions energy: -156.181 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.621 local terms energy: -82.014120 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.417 (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: 6 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -212.954483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.954483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.232903 (E_RNA) where: Base-Base interactions energy: -132.052 where: short stacking energy: -53.686 Base-Backbone interact. energy: -0.515 local terms energy: -80.666054 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -12.856 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -204.054145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.054145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.340561 (E_RNA) where: Base-Base interactions energy: -143.527 where: short stacking energy: -59.837 Base-Backbone interact. energy: 0.835 local terms energy: -63.143068 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -175.805021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.805021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.422724 (E_RNA) where: Base-Base interactions energy: -125.331 where: short stacking energy: -46.959 Base-Backbone interact. energy: -0.274 local terms energy: -51.818521 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -4.764 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 1.618 (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: 3 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -159.167974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.167974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.380652 (E_RNA) where: Base-Base interactions energy: -111.274 where: short stacking energy: -49.914 Base-Backbone interact. energy: 0.685 local terms energy: -52.791382 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -5.444 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -155.578263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.578263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.388590 (E_RNA) where: Base-Base interactions energy: -102.210 where: short stacking energy: -31.481 Base-Backbone interact. energy: 0.399 local terms energy: -56.577935 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -107.867655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.867655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.788276 (E_RNA) where: Base-Base interactions energy: -72.804 where: short stacking energy: -35.737 Base-Backbone interact. energy: -1.056 local terms energy: -47.928009 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -10.365 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -125.489258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.489258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.185276 (E_RNA) where: Base-Base interactions energy: -75.379 where: short stacking energy: -23.478 Base-Backbone interact. energy: -0.292 local terms energy: -54.514083 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -3.497 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -246.176854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.176854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.564100 (E_RNA) where: Base-Base interactions energy: -163.074 where: short stacking energy: -74.653 Base-Backbone interact. energy: -0.587 local terms energy: -82.903557 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -19.593 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: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -203.064158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.064158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.268835 (E_RNA) where: Base-Base interactions energy: -133.562 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.307 local terms energy: -70.505470 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 1.205 (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: 6 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -211.130151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.130151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.978191 (E_RNA) where: Base-Base interactions energy: -138.837 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.348 local terms energy: -74.953571 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -173.115409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.115409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.535097 (E_RNA) where: Base-Base interactions energy: -113.165 where: short stacking energy: -34.646 Base-Backbone interact. energy: 0.516 local terms energy: -64.885983 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -168.369058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.369058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.831119 (E_RNA) where: Base-Base interactions energy: -116.197 where: short stacking energy: -39.775 Base-Backbone interact. energy: -0.287 local terms energy: -53.347140 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -150.653580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.653580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.533182 (E_RNA) where: Base-Base interactions energy: -93.760 where: short stacking energy: -37.880 Base-Backbone interact. energy: -0.634 local terms energy: -59.142055 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -2.681 tors. eta vs tors. theta energy: -8.310 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -119.365965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.365965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.107209 (E_RNA) where: Base-Base interactions energy: -71.492 where: short stacking energy: -33.564 Base-Backbone interact. energy: 0.320 local terms energy: -57.541350 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -11.937 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 8.741 (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: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -134.204941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.204941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.054385 (E_RNA) where: Base-Base interactions energy: -76.822 where: short stacking energy: -29.153 Base-Backbone interact. energy: -0.394 local terms energy: -65.838333 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 8.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -252.334141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.334141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.951479 (E_RNA) where: Base-Base interactions energy: -162.288 where: short stacking energy: -70.358 Base-Backbone interact. energy: -0.631 local terms energy: -90.031763 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -20.256 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -201.557193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.557193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.542665 (E_RNA) where: Base-Base interactions energy: -132.584 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.603 local terms energy: -70.460692 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 1.985 (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: 6 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -214.046617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.046617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.461760 (E_RNA) where: Base-Base interactions energy: -142.245 where: short stacking energy: -57.637 Base-Backbone interact. energy: -0.322 local terms energy: -74.489246 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -180.411411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.411411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.455849 (E_RNA) where: Base-Base interactions energy: -114.570 where: short stacking energy: -47.549 Base-Backbone interact. energy: 2.781 local terms energy: -71.667231 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 3.044 (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: 4 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -134.374450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.374450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.682834 (E_RNA) where: Base-Base interactions energy: -87.350 where: short stacking energy: -22.791 Base-Backbone interact. energy: -0.538 local terms energy: -55.128751 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -6.964 Dist. restrs. and SS energy: 8.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -146.583650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.583650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.687955 (E_RNA) where: Base-Base interactions energy: -95.347 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.458 local terms energy: -54.682056 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -140.757146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.757146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.550686 (E_RNA) where: Base-Base interactions energy: -92.208 where: short stacking energy: -37.937 Base-Backbone interact. energy: -0.322 local terms energy: -57.020619 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -8.119 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -119.367713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.367713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.799062 (E_RNA) where: Base-Base interactions energy: -70.774 where: short stacking energy: -26.475 Base-Backbone interact. energy: -0.844 local terms energy: -54.646366 where: bonds (distance) C4'-P energy: -11.336 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -5.783 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -239.170225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.170225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.448601 (E_RNA) where: Base-Base interactions energy: -147.403 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.598 local terms energy: -91.447725 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -220.258316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.258316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.798325 (E_RNA) where: Base-Base interactions energy: -143.998 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.301 local terms energy: -76.997140 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -203.155609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.155609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.674923 (E_RNA) where: Base-Base interactions energy: -133.865 where: short stacking energy: -49.796 Base-Backbone interact. energy: -0.540 local terms energy: -70.090055 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -12.574 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -166.727398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.727398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.918359 (E_RNA) where: Base-Base interactions energy: -104.109 where: short stacking energy: -39.257 Base-Backbone interact. energy: 0.211 local terms energy: -67.020986 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -9.464 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -158.211104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.211104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.970995 (E_RNA) where: Base-Base interactions energy: -97.352 where: short stacking energy: -35.523 Base-Backbone interact. energy: 0.784 local terms energy: -67.403390 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 5.760 (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: 5 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -150.922982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.922982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.461515 (E_RNA) where: Base-Base interactions energy: -95.102 where: short stacking energy: -37.259 Base-Backbone interact. energy: -0.982 local terms energy: -59.376850 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -141.476777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.476777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.022063 (E_RNA) where: Base-Base interactions energy: -104.700 where: short stacking energy: -36.899 Base-Backbone interact. energy: -0.296 local terms energy: -40.722681 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -9.905 flat angles C4'-P-C4' energy: -6.901 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -106.892828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.441780 (E_RNA) where: Base-Base interactions energy: -65.342 where: short stacking energy: -15.730 Base-Backbone interact. energy: -0.361 local terms energy: -50.738249 where: bonds (distance) C4'-P energy: -7.363 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -238.275161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.275161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.442225 (E_RNA) where: Base-Base interactions energy: -156.963 where: short stacking energy: -72.191 Base-Backbone interact. energy: 0.434 local terms energy: -81.913655 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -220.954187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.954187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.301524 (E_RNA) where: Base-Base interactions energy: -148.862 where: short stacking energy: -60.293 Base-Backbone interact. energy: -0.288 local terms energy: -72.885892 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -13.408 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -210.602115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.602115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.042663 (E_RNA) where: Base-Base interactions energy: -136.894 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.621 local terms energy: -74.809947 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -193.607794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.607794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.984391 (E_RNA) where: Base-Base interactions energy: -121.995 where: short stacking energy: -45.910 Base-Backbone interact. energy: -0.026 local terms energy: -72.963436 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 1.377 (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: 3 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -186.726031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.726031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.891021 (E_RNA) where: Base-Base interactions energy: -115.282 where: short stacking energy: -51.684 Base-Backbone interact. energy: 0.611 local terms energy: -77.220015 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -149.707077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.707077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.707116 (E_RNA) where: Base-Base interactions energy: -98.898 where: short stacking energy: -32.314 Base-Backbone interact. energy: -0.481 local terms energy: -52.328069 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -7.447 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -126.365472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.365472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.921144 (E_RNA) where: Base-Base interactions energy: -67.093 where: short stacking energy: -35.446 Base-Backbone interact. energy: -0.402 local terms energy: -66.426139 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -9.189 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -11.144 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -94.165638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.165638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.792540 (E_RNA) where: Base-Base interactions energy: -55.703 where: short stacking energy: -21.077 Base-Backbone interact. energy: -0.505 local terms energy: -50.222746 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -9.896 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.638 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -232.136639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.136639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.225689 (E_RNA) where: Base-Base interactions energy: -154.819 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.651 local terms energy: -76.755797 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -19.312 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -209.428357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.519927 (E_RNA) where: Base-Base interactions energy: -138.327 where: short stacking energy: -60.437 Base-Backbone interact. energy: 3.851 local terms energy: -76.204468 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -199.792946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.792946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.331267 (E_RNA) where: Base-Base interactions energy: -130.803 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.413 local terms energy: -69.115503 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -10.275 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: 3 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -194.393575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.393575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.093893 (E_RNA) where: Base-Base interactions energy: -122.902 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.067 local terms energy: -73.124827 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 1.700 (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: 4 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -173.250021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.250021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.028638 (E_RNA) where: Base-Base interactions energy: -119.918 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.147 local terms energy: -56.963300 where: bonds (distance) C4'-P energy: -7.674 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -150.987249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.987249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.433148 (E_RNA) where: Base-Base interactions energy: -104.160 where: short stacking energy: -41.073 Base-Backbone interact. energy: -0.245 local terms energy: -49.028223 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -8.095 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -152.304733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.304733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.975452 (E_RNA) where: Base-Base interactions energy: -94.338 where: short stacking energy: -34.033 Base-Backbone interact. energy: -0.546 local terms energy: -61.091698 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -11.648 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -91.003892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.003892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.023400 (E_RNA) where: Base-Base interactions energy: -59.297 where: short stacking energy: -17.937 Base-Backbone interact. energy: -0.173 local terms energy: -47.553224 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: 0.494 Dist. restrs. and SS energy: 16.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -236.404197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.404197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.482061 (E_RNA) where: Base-Base interactions energy: -154.490 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.131 local terms energy: -82.548456 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -205.714276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.714276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.363104 (E_RNA) where: Base-Base interactions energy: -138.674 where: short stacking energy: -65.815 Base-Backbone interact. energy: -0.166 local terms energy: -67.523421 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -16.428 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -192.965737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.965737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.256535 (E_RNA) where: Base-Base interactions energy: -126.501 where: short stacking energy: -51.153 Base-Backbone interact. energy: -0.004 local terms energy: -67.751628 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 1.291 (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: 6 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -194.114877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.114877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.040895 (E_RNA) where: Base-Base interactions energy: -138.341 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.312 local terms energy: -58.835555 where: bonds (distance) C4'-P energy: -8.378 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -176.185140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.185140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.765440 (E_RNA) where: Base-Base interactions energy: -118.242 where: short stacking energy: -43.471 Base-Backbone interact. energy: -0.047 local terms energy: -60.527126 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 2.580 (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: 8 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -157.664960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.664960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.592976 (E_RNA) where: Base-Base interactions energy: -97.340 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.073 local terms energy: -64.037740 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -135.151874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.151874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.895754 (E_RNA) where: Base-Base interactions energy: -90.942 where: short stacking energy: -40.184 Base-Backbone interact. energy: -0.298 local terms energy: -49.655523 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -12.881 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -92.964231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.964231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.582143 (E_RNA) where: Base-Base interactions energy: -55.709 where: short stacking energy: -20.982 Base-Backbone interact. energy: -0.506 local terms energy: -48.366814 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -11.117 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: 0.152 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -232.648044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.648044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.801882 (E_RNA) where: Base-Base interactions energy: -154.143 where: short stacking energy: -56.101 Base-Backbone interact. energy: -0.550 local terms energy: -78.108813 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -16.806 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: 7 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -206.745837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.745837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.250249 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -67.804 Base-Backbone interact. energy: 0.481 local terms energy: -66.402368 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -14.902 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -207.829347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.829347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.437126 (E_RNA) where: Base-Base interactions energy: -131.755 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.003 local terms energy: -78.678599 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -199.467070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.467070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.539975 (E_RNA) where: Base-Base interactions energy: -145.668 where: short stacking energy: -60.229 Base-Backbone interact. energy: -0.308 local terms energy: -56.881571 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -15.896 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -180.816102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.816102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.969158 (E_RNA) where: Base-Base interactions energy: -115.669 where: short stacking energy: -58.067 Base-Backbone interact. energy: -0.173 local terms energy: -68.249288 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -167.793875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.793875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.588626 (E_RNA) where: Base-Base interactions energy: -100.469 where: short stacking energy: -50.285 Base-Backbone interact. energy: 0.220 local terms energy: -73.587476 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -139.275336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.275336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.164254 (E_RNA) where: Base-Base interactions energy: -93.243 where: short stacking energy: -31.092 Base-Backbone interact. energy: -0.314 local terms energy: -51.607542 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 5.889 (S_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: 41 Temperature: 1.350000 Total energy: -95.674765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.674765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.910450 (E_RNA) where: Base-Base interactions energy: -65.857 where: short stacking energy: -32.640 Base-Backbone interact. energy: -0.390 local terms energy: -39.663258 where: bonds (distance) C4'-P energy: -8.191 bonds (distance) P-C4' energy: -11.745 flat angles C4'-P-C4' energy: -5.820 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 10.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -232.674743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.674743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.718533 (E_RNA) where: Base-Base interactions energy: -151.080 where: short stacking energy: -63.506 Base-Backbone interact. energy: -0.463 local terms energy: -81.175281 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -213.632018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.632018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.838096 (E_RNA) where: Base-Base interactions energy: -137.822 where: short stacking energy: -61.063 Base-Backbone interact. energy: -0.207 local terms energy: -75.808998 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -16.165 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -213.168207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.168207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.103053 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -63.224 Base-Backbone interact. energy: -0.301 local terms energy: -70.689766 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -192.960284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.960284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.082105 (E_RNA) where: Base-Base interactions energy: -132.333 where: short stacking energy: -56.580 Base-Backbone interact. energy: -0.672 local terms energy: -63.077541 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -2.816 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -184.268347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.268347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.702465 (E_RNA) where: Base-Base interactions energy: -128.260 where: short stacking energy: -60.667 Base-Backbone interact. energy: 0.214 local terms energy: -57.656452 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -163.739647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.739647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.573446 (E_RNA) where: Base-Base interactions energy: -113.332 where: short stacking energy: -38.403 Base-Backbone interact. energy: -0.251 local terms energy: -54.256062 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -10.296 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -119.442815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.442815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.900014 (E_RNA) where: Base-Base interactions energy: -75.622 where: short stacking energy: -33.240 Base-Backbone interact. energy: -0.686 local terms energy: -52.591300 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -5.021 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -98.223192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.223192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.028191 (E_RNA) where: Base-Base interactions energy: -60.547 where: short stacking energy: -16.571 Base-Backbone interact. energy: -0.517 local terms energy: -48.964806 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -2.524 tors. eta vs tors. theta energy: 3.605 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -236.590335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.590335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.779671 (E_RNA) where: Base-Base interactions energy: -153.607 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.596 local terms energy: -82.576250 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -205.318230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.318230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.912205 (E_RNA) where: Base-Base interactions energy: -132.884 where: short stacking energy: -51.802 Base-Backbone interact. energy: -0.120 local terms energy: -72.907946 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -13.781 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: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -199.831840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.831840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.717940 (E_RNA) where: Base-Base interactions energy: -126.039 where: short stacking energy: -56.451 Base-Backbone interact. energy: 1.081 local terms energy: -78.003573 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -194.157759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.157759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.291743 (E_RNA) where: Base-Base interactions energy: -124.018 where: short stacking energy: -44.868 Base-Backbone interact. energy: -0.488 local terms energy: -69.785639 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -13.701 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -162.549137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.549137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.504444 (E_RNA) where: Base-Base interactions energy: -109.528 where: short stacking energy: -56.832 Base-Backbone interact. energy: -0.007 local terms energy: -55.969381 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -2.752 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -146.895017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.895017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.672373 (E_RNA) where: Base-Base interactions energy: -92.699 where: short stacking energy: -42.564 Base-Backbone interact. energy: -0.051 local terms energy: -59.161686 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -8.892 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -115.409819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.409819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.921953 (E_RNA) where: Base-Base interactions energy: -72.305 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.618 local terms energy: -51.052045 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 8.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -139.778191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.778191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.007926 (E_RNA) where: Base-Base interactions energy: -92.020 where: short stacking energy: -38.894 Base-Backbone interact. energy: -0.191 local terms energy: -59.796591 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 12.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -246.657995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.657995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.859758 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -71.584 Base-Backbone interact. energy: -0.594 local terms energy: -86.013172 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -17.829 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: 44 Temperature: 0.964286 Total energy: -214.739355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.739355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.222147 (E_RNA) where: Base-Base interactions energy: -139.072 where: short stacking energy: -56.883 Base-Backbone interact. energy: -0.485 local terms energy: -75.664916 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -200.267655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.267655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.897395 (E_RNA) where: Base-Base interactions energy: -135.002 where: short stacking energy: -51.971 Base-Backbone interact. energy: -0.299 local terms energy: -65.756495 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -208.716158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.716158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.647744 (E_RNA) where: Base-Base interactions energy: -132.910 where: short stacking energy: -55.472 Base-Backbone interact. energy: -0.231 local terms energy: -76.799575 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.932 (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: 4 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -140.709217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.709217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.602351 (E_RNA) where: Base-Base interactions energy: -87.228 where: short stacking energy: -36.061 Base-Backbone interact. energy: -0.250 local terms energy: -63.124458 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 9.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -161.336183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.336183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.178052 (E_RNA) where: Base-Base interactions energy: -97.375 where: short stacking energy: -37.701 Base-Backbone interact. energy: -0.045 local terms energy: -65.757836 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 1.842 (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: 2 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -153.084287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.084287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.402510 (E_RNA) where: Base-Base interactions energy: -102.479 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.255 local terms energy: -54.084539 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -114.821560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.821560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.478098 (E_RNA) where: Base-Base interactions energy: -70.712 where: short stacking energy: -33.586 Base-Backbone interact. energy: -0.457 local terms energy: -54.654216 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 10.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -240.813567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.813567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.960832 (E_RNA) where: Base-Base interactions energy: -161.458 where: short stacking energy: -68.039 Base-Backbone interact. energy: -0.510 local terms energy: -78.992939 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -15.672 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: 7 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -207.776773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.776773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.904661 (E_RNA) where: Base-Base interactions energy: -139.246 where: short stacking energy: -52.742 Base-Backbone interact. energy: 0.224 local terms energy: -68.881769 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -15.771 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: 45 Temperature: 1.028571 Total energy: -186.415476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.415476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.311220 (E_RNA) where: Base-Base interactions energy: -125.679 where: short stacking energy: -47.633 Base-Backbone interact. energy: -0.296 local terms energy: -61.336630 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -207.963992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.963992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.660578 (E_RNA) where: Base-Base interactions energy: -130.916 where: short stacking energy: -52.693 Base-Backbone interact. energy: 0.821 local terms energy: -78.565527 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -144.831435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.831435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.050830 (E_RNA) where: Base-Base interactions energy: -92.343 where: short stacking energy: -32.783 Base-Backbone interact. energy: -0.201 local terms energy: -58.506918 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -179.049241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.049241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.374974 (E_RNA) where: Base-Base interactions energy: -118.624 where: short stacking energy: -47.580 Base-Backbone interact. energy: -0.190 local terms energy: -63.371808 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -11.091 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -129.901388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.901388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.457691 (E_RNA) where: Base-Base interactions energy: -92.718 where: short stacking energy: -30.115 Base-Backbone interact. energy: -0.155 local terms energy: -42.585366 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -4.533 flat angles C4'-P-C4' energy: -11.048 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -117.250939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.250939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.189454 (E_RNA) where: Base-Base interactions energy: -80.799 where: short stacking energy: -36.516 Base-Backbone interact. energy: -0.210 local terms energy: -43.180393 where: bonds (distance) C4'-P energy: -9.740 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -1.773 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -234.053718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.053718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.210981 (E_RNA) where: Base-Base interactions energy: -153.987 where: short stacking energy: -65.451 Base-Backbone interact. energy: -0.525 local terms energy: -79.699108 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -16.633 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: 7 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -209.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060253 (E_RNA) where: Base-Base interactions energy: -133.200 where: short stacking energy: -54.009 Base-Backbone interact. energy: -0.062 local terms energy: -77.947059 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -200.825652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.825652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.185692 (E_RNA) where: Base-Base interactions energy: -125.619 where: short stacking energy: -52.669 Base-Backbone interact. energy: 0.113 local terms energy: -76.679467 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -14.978 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -205.111041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.111041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.990601 (E_RNA) where: Base-Base interactions energy: -137.436 where: short stacking energy: -59.391 Base-Backbone interact. energy: -0.130 local terms energy: -73.253887 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -196.534920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.534920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.644008 (E_RNA) where: Base-Base interactions energy: -130.256 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.509 local terms energy: -69.007821 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.221429 Total energy: -126.113240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.113240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.818541 (E_RNA) where: Base-Base interactions energy: -75.272 where: short stacking energy: -37.011 Base-Backbone interact. energy: 0.184 local terms energy: -66.730319 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 15.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -133.985091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.985091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.524374 (E_RNA) where: Base-Base interactions energy: -88.398 where: short stacking energy: -46.635 Base-Backbone interact. energy: 0.170 local terms energy: -60.296778 where: bonds (distance) C4'-P energy: -12.486 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 14.539 (S_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: 46 Temperature: 1.350000 Total energy: -123.585593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.585593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.288750 (E_RNA) where: Base-Base interactions energy: -84.096 where: short stacking energy: -21.966 Base-Backbone interact. energy: 0.209 local terms energy: -48.401965 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -4.021 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 8.703 (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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -245.164915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.164915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.413652 (E_RNA) where: Base-Base interactions energy: -159.819 where: short stacking energy: -72.117 Base-Backbone interact. energy: -0.701 local terms energy: -84.893571 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -207.198512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.198512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.537801 (E_RNA) where: Base-Base interactions energy: -128.987 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.204 local terms energy: -79.346900 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 1.339 (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: 47 Temperature: 1.028571 Total energy: -199.352640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.352640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.969736 (E_RNA) where: Base-Base interactions energy: -133.867 where: short stacking energy: -56.437 Base-Backbone interact. energy: 1.534 local terms energy: -68.738091 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -13.507 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -216.335008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.335008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.987045 (E_RNA) where: Base-Base interactions energy: -144.127 where: short stacking energy: -63.756 Base-Backbone interact. energy: -0.674 local terms energy: -74.867086 where: bonds (distance) C4'-P energy: -10.804 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -208.494801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.494801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.664878 (E_RNA) where: Base-Base interactions energy: -137.859 where: short stacking energy: -55.801 Base-Backbone interact. energy: 0.216 local terms energy: -74.989285 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -17.700 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -141.014354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.014354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.232087 (E_RNA) where: Base-Base interactions energy: -87.244 where: short stacking energy: -34.446 Base-Backbone interact. energy: 0.733 local terms energy: -64.721666 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 10.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -125.118881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.118881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.122038 (E_RNA) where: Base-Base interactions energy: -77.959 where: short stacking energy: -32.656 Base-Backbone interact. energy: -0.170 local terms energy: -56.992910 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 10.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -153.060789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.060789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.666470 (E_RNA) where: Base-Base interactions energy: -97.885 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.478 local terms energy: -61.303489 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 6.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -219.586042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.586042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.481665 (E_RNA) where: Base-Base interactions energy: -148.045 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.225 local terms energy: -72.211513 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -15.332 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: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -228.466593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.466593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.520956 (E_RNA) where: Base-Base interactions energy: -153.984 where: short stacking energy: -67.847 Base-Backbone interact. energy: -0.712 local terms energy: -73.824797 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -217.037878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.037878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.195636 (E_RNA) where: Base-Base interactions energy: -143.872 where: short stacking energy: -60.530 Base-Backbone interact. energy: -0.287 local terms energy: -73.036525 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -16.018 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -197.132567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.132567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.905187 (E_RNA) where: Base-Base interactions energy: -131.304 where: short stacking energy: -54.245 Base-Backbone interact. energy: 0.856 local terms energy: -67.927362 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -199.233890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.233890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.454115 (E_RNA) where: Base-Base interactions energy: -133.871 where: short stacking energy: -55.564 Base-Backbone interact. energy: -0.295 local terms energy: -66.491161 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -8.441 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -144.555302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.555302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.723351 (E_RNA) where: Base-Base interactions energy: -93.033 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.365 local terms energy: -61.325845 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 10.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -151.308291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.308291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.867947 (E_RNA) where: Base-Base interactions energy: -99.860 where: short stacking energy: -39.942 Base-Backbone interact. energy: -0.011 local terms energy: -58.997646 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -108.808103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.808103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.741513 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -28.106 Base-Backbone interact. energy: 0.118 local terms energy: -52.295222 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 10.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -211.290561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.290561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.029666 (E_RNA) where: Base-Base interactions energy: -140.892 where: short stacking energy: -59.712 Base-Backbone interact. energy: -0.220 local terms energy: -70.917903 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -10.549 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -228.943193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.943193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.154418 (E_RNA) where: Base-Base interactions energy: -150.343 where: short stacking energy: -61.497 Base-Backbone interact. energy: -0.359 local terms energy: -78.452530 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -18.225 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: 1 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -214.726390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.726390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.249994 (E_RNA) where: Base-Base interactions energy: -138.642 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.361 local terms energy: -76.247011 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -186.599304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.599304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.598619 (E_RNA) where: Base-Base interactions energy: -127.458 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.570 local terms energy: -59.730417 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -191.606051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.606051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.703138 (E_RNA) where: Base-Base interactions energy: -127.830 where: short stacking energy: -52.111 Base-Backbone interact. energy: -0.284 local terms energy: -66.309849 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -143.991780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.991780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.505080 (E_RNA) where: Base-Base interactions energy: -85.263 where: short stacking energy: -31.701 Base-Backbone interact. energy: -0.088 local terms energy: -61.868752 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -141.130535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.130535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.503204 (E_RNA) where: Base-Base interactions energy: -98.656 where: short stacking energy: -34.179 Base-Backbone interact. energy: 0.295 local terms energy: -47.142406 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -131.414107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.414107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.664892 (E_RNA) where: Base-Base interactions energy: -85.589 where: short stacking energy: -37.378 Base-Backbone interact. energy: -0.161 local terms energy: -53.282632 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -225.908408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.908408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.463222 (E_RNA) where: Base-Base interactions energy: -143.884 where: short stacking energy: -69.550 Base-Backbone interact. energy: -0.754 local terms energy: -81.825296 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -203.566721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.566721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.031292 (E_RNA) where: Base-Base interactions energy: -123.507 where: short stacking energy: -47.725 Base-Backbone interact. energy: -0.312 local terms energy: -81.212172 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -15.605 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -215.473360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.473360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.082653 (E_RNA) where: Base-Base interactions energy: -142.330 where: short stacking energy: -60.573 Base-Backbone interact. energy: -0.631 local terms energy: -73.121736 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -13.170 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: 7 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -193.266433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.266433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.171411 (E_RNA) where: Base-Base interactions energy: -124.872 where: short stacking energy: -44.857 Base-Backbone interact. energy: -0.448 local terms energy: -68.852313 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -13.323 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -190.235404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.235404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.969281 (E_RNA) where: Base-Base interactions energy: -129.083 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.388 local terms energy: -61.940071 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -161.303863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.303863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.891440 (E_RNA) where: Base-Base interactions energy: -103.935 where: short stacking energy: -40.203 Base-Backbone interact. energy: -0.102 local terms energy: -61.854691 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -138.218736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.218736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.737779 (E_RNA) where: Base-Base interactions energy: -87.323 where: short stacking energy: -36.225 Base-Backbone interact. energy: -0.463 local terms energy: -61.951574 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 11.519 (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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -131.655539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.655539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.286127 (E_RNA) where: Base-Base interactions energy: -89.830 where: short stacking energy: -24.346 Base-Backbone interact. energy: -0.201 local terms energy: -46.282778 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -4.708 tors. eta vs tors. theta energy: -3.034 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -223.749535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.749535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.126030 (E_RNA) where: Base-Base interactions energy: -145.484 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.320 local terms energy: -78.322320 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -225.775172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.775172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.905858 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -62.887 Base-Backbone interact. energy: -0.472 local terms energy: -76.421664 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -15.795 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -191.380984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.380984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.926681 (E_RNA) where: Base-Base interactions energy: -117.925 where: short stacking energy: -48.062 Base-Backbone interact. energy: -0.222 local terms energy: -74.780073 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -10.207 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -207.927771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.927771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.165441 (E_RNA) where: Base-Base interactions energy: -137.188 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.186 local terms energy: -73.274945 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -16.335 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -194.112967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.112967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.869530 (E_RNA) where: Base-Base interactions energy: -128.551 where: short stacking energy: -49.126 Base-Backbone interact. energy: -0.261 local terms energy: -66.057658 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -11.292 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -13.152 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -163.940636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.940636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.451912 (E_RNA) where: Base-Base interactions energy: -112.015 where: short stacking energy: -34.960 Base-Backbone interact. energy: -0.173 local terms energy: -56.264033 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -136.338858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.338858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.914066 (E_RNA) where: Base-Base interactions energy: -81.917 where: short stacking energy: -45.658 Base-Backbone interact. energy: -0.256 local terms energy: -64.741265 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -9.404 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 10.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -132.296595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.296595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.216923 (E_RNA) where: Base-Base interactions energy: -77.628 where: short stacking energy: -25.969 Base-Backbone interact. energy: -0.359 local terms energy: -60.356557 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -238.218816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.218816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.583937 (E_RNA) where: Base-Base interactions energy: -154.222 where: short stacking energy: -65.688 Base-Backbone interact. energy: -0.568 local terms energy: -86.329104 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -224.097434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.097434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.339916 (E_RNA) where: Base-Base interactions energy: -148.241 where: short stacking energy: -61.438 Base-Backbone interact. energy: -0.225 local terms energy: -75.873962 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -13.079 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: 6 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -204.855967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.855967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.228772 (E_RNA) where: Base-Base interactions energy: -126.072 where: short stacking energy: -48.197 Base-Backbone interact. energy: -0.128 local terms energy: -79.987555 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -202.967858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.967858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.475878 (E_RNA) where: Base-Base interactions energy: -135.456 where: short stacking energy: -56.700 Base-Backbone interact. energy: -0.482 local terms energy: -67.642297 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -11.587 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -177.444012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.444012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.072237 (E_RNA) where: Base-Base interactions energy: -109.422 where: short stacking energy: -35.941 Base-Backbone interact. energy: -0.023 local terms energy: -71.627129 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -172.974331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.974331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.057835 (E_RNA) where: Base-Base interactions energy: -110.471 where: short stacking energy: -39.269 Base-Backbone interact. energy: -0.449 local terms energy: -63.137381 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -11.324 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -124.771284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.771284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.582341 (E_RNA) where: Base-Base interactions energy: -82.062 where: short stacking energy: -46.361 Base-Backbone interact. energy: 1.154 local terms energy: -53.673546 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -137.006708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.006708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.033557 (E_RNA) where: Base-Base interactions energy: -94.765 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.294 local terms energy: -51.779645 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -11.206 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -242.118772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.118772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.343042 (E_RNA) where: Base-Base interactions energy: -162.350 where: short stacking energy: -70.890 Base-Backbone interact. energy: -0.165 local terms energy: -79.827709 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -14.931 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: 2 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -222.565689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.565689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.742876 (E_RNA) where: Base-Base interactions energy: -144.628 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.425 local terms energy: -77.690066 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -15.430 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: 6 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -212.013681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.013681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.445559 (E_RNA) where: Base-Base interactions energy: -145.915 where: short stacking energy: -57.761 Base-Backbone interact. energy: -0.129 local terms energy: -68.445785 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -193.263335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.263335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.566958 (E_RNA) where: Base-Base interactions energy: -127.012 where: short stacking energy: -53.890 Base-Backbone interact. energy: -0.222 local terms energy: -70.333141 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -13.687 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -187.629617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.629617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.855796 (E_RNA) where: Base-Base interactions energy: -126.262 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.113 local terms energy: -62.480691 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 1.226 (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: 7 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -155.478483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.478483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.607963 (E_RNA) where: Base-Base interactions energy: -89.338 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.087 local terms energy: -68.308423 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -123.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.202289 (E_RNA) where: Base-Base interactions energy: -70.696 where: short stacking energy: -31.488 Base-Backbone interact. energy: -0.777 local terms energy: -58.123982 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -106.983702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.983702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.470541 (E_RNA) where: Base-Base interactions energy: -63.711 where: short stacking energy: -21.309 Base-Backbone interact. energy: 0.018 local terms energy: -50.215760 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -9.715 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: 3.452 Dist. restrs. and SS energy: 4.487 (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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -234.476841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.476841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.781400 (E_RNA) where: Base-Base interactions energy: -152.051 where: short stacking energy: -67.818 Base-Backbone interact. energy: -0.614 local terms energy: -82.116538 where: bonds (distance) C4'-P energy: -12.046 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -16.926 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -222.859788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.859788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.097637 (E_RNA) where: Base-Base interactions energy: -144.593 where: short stacking energy: -56.452 Base-Backbone interact. energy: -0.494 local terms energy: -78.010390 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -189.063823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.063823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.551541 (E_RNA) where: Base-Base interactions energy: -127.350 where: short stacking energy: -48.032 Base-Backbone interact. energy: -0.327 local terms energy: -62.279491 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -12.613 flat angles C4'-P-C4' energy: -12.160 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -189.715956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.715956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.331129 (E_RNA) where: Base-Base interactions energy: -123.160 where: short stacking energy: -56.911 Base-Backbone interact. energy: -0.112 local terms energy: -72.058763 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -14.889 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -173.935603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.935603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.064418 (E_RNA) where: Base-Base interactions energy: -101.696 where: short stacking energy: -46.792 Base-Backbone interact. energy: -0.373 local terms energy: -75.996068 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -180.287157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.287157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.266880 (E_RNA) where: Base-Base interactions energy: -113.060 where: short stacking energy: -44.807 Base-Backbone interact. energy: -0.369 local terms energy: -68.193819 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -130.291131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.291131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.320278 (E_RNA) where: Base-Base interactions energy: -82.181 where: short stacking energy: -32.792 Base-Backbone interact. energy: -0.308 local terms energy: -52.918074 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 5.029 (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: 54 Temperature: 1.350000 Total energy: -110.149518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.149518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.878451 (E_RNA) where: Base-Base interactions energy: -70.345 where: short stacking energy: -24.406 Base-Backbone interact. energy: -1.144 local terms energy: -43.389649 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -9.237 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -3.405 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -235.300106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.300106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.923920 (E_RNA) where: Base-Base interactions energy: -156.193 where: short stacking energy: -70.670 Base-Backbone interact. energy: -0.719 local terms energy: -80.042268 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -225.486986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.486986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.625864 (E_RNA) where: Base-Base interactions energy: -135.440 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.425 local terms energy: -89.761284 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -192.164735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.164735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.619266 (E_RNA) where: Base-Base interactions energy: -121.866 where: short stacking energy: -44.859 Base-Backbone interact. energy: -0.171 local terms energy: -71.733497 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -177.370365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.370365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.525330 (E_RNA) where: Base-Base interactions energy: -111.839 where: short stacking energy: -52.301 Base-Backbone interact. energy: -0.646 local terms energy: -68.039861 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -186.962742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.962742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.594404 (E_RNA) where: Base-Base interactions energy: -123.737 where: short stacking energy: -51.122 Base-Backbone interact. energy: -0.121 local terms energy: -67.736790 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -172.052990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.052990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.358263 (E_RNA) where: Base-Base interactions energy: -109.667 where: short stacking energy: -38.984 Base-Backbone interact. energy: -0.511 local terms energy: -65.259706 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -11.547 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -122.258995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.258995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.687572 (E_RNA) where: Base-Base interactions energy: -78.403 where: short stacking energy: -38.103 Base-Backbone interact. energy: -0.297 local terms energy: -51.817138 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -4.113 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -114.845269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.845269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.136678 (E_RNA) where: Base-Base interactions energy: -64.835 where: short stacking energy: -19.426 Base-Backbone interact. energy: -0.890 local terms energy: -56.744658 where: bonds (distance) C4'-P energy: -10.311 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -227.015784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.015784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.366106 (E_RNA) where: Base-Base interactions energy: -143.437 where: short stacking energy: -67.421 Base-Backbone interact. energy: -0.050 local terms energy: -83.879328 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -229.861969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.861969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.908675 (E_RNA) where: Base-Base interactions energy: -153.168 where: short stacking energy: -64.390 Base-Backbone interact. energy: -0.625 local terms energy: -77.504433 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -206.978881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.978881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.855778 (E_RNA) where: Base-Base interactions energy: -129.053 where: short stacking energy: -44.511 Base-Backbone interact. energy: -0.762 local terms energy: -78.040750 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -11.114 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -191.076649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.076649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.363699 (E_RNA) where: Base-Base interactions energy: -120.084 where: short stacking energy: -45.154 Base-Backbone interact. energy: -0.371 local terms energy: -70.909112 where: bonds (distance) C4'-P energy: -10.472 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -190.644380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.644380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.203663 (E_RNA) where: Base-Base interactions energy: -126.471 where: short stacking energy: -48.687 Base-Backbone interact. energy: 1.004 local terms energy: -66.572627 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -180.200637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.200637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.050091 (E_RNA) where: Base-Base interactions energy: -120.805 where: short stacking energy: -51.741 Base-Backbone interact. energy: -0.128 local terms energy: -63.117265 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 3.849 (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: 5 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -139.024043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.024043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.651015 (E_RNA) where: Base-Base interactions energy: -79.453 where: short stacking energy: -41.046 Base-Backbone interact. energy: -0.100 local terms energy: -67.097597 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -97.350761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.350761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.748521 (E_RNA) where: Base-Base interactions energy: -63.096 where: short stacking energy: -14.141 Base-Backbone interact. energy: -0.328 local terms energy: -47.407117 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -9.514 flat angles P-C4'-P energy: -1.810 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 13.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -227.416486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.416486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.443580 (E_RNA) where: Base-Base interactions energy: -146.114 where: short stacking energy: -61.806 Base-Backbone interact. energy: 0.178 local terms energy: -81.507378 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -18.596 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: 1 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -225.733508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.733508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.742365 (E_RNA) where: Base-Base interactions energy: -158.490 where: short stacking energy: -71.241 Base-Backbone interact. energy: -0.821 local terms energy: -66.695082 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -14.179 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -201.371264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.371264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.945928 (E_RNA) where: Base-Base interactions energy: -126.536 where: short stacking energy: -54.816 Base-Backbone interact. energy: -0.654 local terms energy: -74.756787 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -14.714 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: 6 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -199.856652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.856652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.150708 (E_RNA) where: Base-Base interactions energy: -125.970 where: short stacking energy: -37.468 Base-Backbone interact. energy: -0.290 local terms energy: -73.891115 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -9.552 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -164.963921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.963921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.354459 (E_RNA) where: Base-Base interactions energy: -109.243 where: short stacking energy: -34.782 Base-Backbone interact. energy: -0.342 local terms energy: -58.793483 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -11.180 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -161.029965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.029965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.861937 (E_RNA) where: Base-Base interactions energy: -106.255 where: short stacking energy: -39.441 Base-Backbone interact. energy: -0.076 local terms energy: -57.395735 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -172.254985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.254985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.042708 (E_RNA) where: Base-Base interactions energy: -114.291 where: short stacking energy: -42.982 Base-Backbone interact. energy: -0.392 local terms energy: -65.359566 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -94.909343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.909343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.118934 (E_RNA) where: Base-Base interactions energy: -56.503 where: short stacking energy: -18.336 Base-Backbone interact. energy: -0.452 local terms energy: -51.645657 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 13.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -223.513965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.513965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.781051 (E_RNA) where: Base-Base interactions energy: -151.455 where: short stacking energy: -65.144 Base-Backbone interact. energy: 1.424 local terms energy: -73.749838 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -16.557 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: 2 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -222.178551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.178551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.219805 (E_RNA) where: Base-Base interactions energy: -140.603 where: short stacking energy: -60.145 Base-Backbone interact. energy: -0.565 local terms energy: -81.279513 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -206.498772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.498772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.686953 (E_RNA) where: Base-Base interactions energy: -130.693 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.485 local terms energy: -75.508957 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -215.184791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.184791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.389930 (E_RNA) where: Base-Base interactions energy: -145.284 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.617 local terms energy: -69.488925 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -166.630735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.630735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.651156 (E_RNA) where: Base-Base interactions energy: -109.642 where: short stacking energy: -37.289 Base-Backbone interact. energy: 3.421 local terms energy: -62.430154 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -8.244 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -191.927704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.927704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.741541 (E_RNA) where: Base-Base interactions energy: -130.886 where: short stacking energy: -47.577 Base-Backbone interact. energy: -0.590 local terms energy: -61.265717 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -11.715 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -13.499 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -163.383732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.383732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.948822 (E_RNA) where: Base-Base interactions energy: -101.004 where: short stacking energy: -35.257 Base-Backbone interact. energy: -0.267 local terms energy: -65.678229 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -145.841054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.841054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.116478 (E_RNA) where: Base-Base interactions energy: -90.987 where: short stacking energy: -25.656 Base-Backbone interact. energy: -0.285 local terms energy: -56.941133 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -12.259 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -5.628 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -235.911517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.911517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.242219 (E_RNA) where: Base-Base interactions energy: -157.397 where: short stacking energy: -63.541 Base-Backbone interact. energy: -0.922 local terms energy: -78.923307 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -222.710446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.710446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.735435 (E_RNA) where: Base-Base interactions energy: -143.060 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.333 local terms energy: -79.342733 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -202.908493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.908493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.151858 (E_RNA) where: Base-Base interactions energy: -131.334 where: short stacking energy: -51.986 Base-Backbone interact. energy: -0.434 local terms energy: -71.574021 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.243 (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: 5 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -190.905005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.905005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.342863 (E_RNA) where: Base-Base interactions energy: -128.183 where: short stacking energy: -47.675 Base-Backbone interact. energy: -0.136 local terms energy: -63.024079 where: bonds (distance) C4'-P energy: -7.575 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -8.773 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: 7 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -200.974285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.974285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.341622 (E_RNA) where: Base-Base interactions energy: -133.349 where: short stacking energy: -52.768 Base-Backbone interact. energy: -0.651 local terms energy: -67.341489 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -186.949073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.949073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.581995 (E_RNA) where: Base-Base interactions energy: -127.609 where: short stacking energy: -54.231 Base-Backbone interact. energy: -0.263 local terms energy: -59.709974 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -174.625203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.625203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.880991 (E_RNA) where: Base-Base interactions energy: -112.486 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.275 local terms energy: -66.120694 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -130.591445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.591445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.409679 (E_RNA) where: Base-Base interactions energy: -85.855 where: short stacking energy: -24.748 Base-Backbone interact. energy: -0.295 local terms energy: -56.259595 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 11.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -218.701627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.248505 (E_RNA) where: Base-Base interactions energy: -140.439 where: short stacking energy: -57.390 Base-Backbone interact. energy: -0.218 local terms energy: -79.657124 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -16.291 Dist. restrs. and SS energy: 0.547 (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: 1 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -224.643702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.643702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.722508 (E_RNA) where: Base-Base interactions energy: -148.246 where: short stacking energy: -66.041 Base-Backbone interact. energy: -0.530 local terms energy: -76.352602 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -15.733 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -197.175701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.175701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.526872 (E_RNA) where: Base-Base interactions energy: -131.410 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.342 local terms energy: -65.775228 where: bonds (distance) C4'-P energy: -7.305 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -10.898 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: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -193.394054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.394054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.586757 (E_RNA) where: Base-Base interactions energy: -142.755 where: short stacking energy: -54.784 Base-Backbone interact. energy: -0.263 local terms energy: -50.569495 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -7.582 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -12.383 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -205.489499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.489499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.715446 (E_RNA) where: Base-Base interactions energy: -133.127 where: short stacking energy: -55.888 Base-Backbone interact. energy: -0.946 local terms energy: -71.641880 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -16.076 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -165.841988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.841988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.130402 (E_RNA) where: Base-Base interactions energy: -110.463 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.561 local terms energy: -60.106399 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -183.183958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.183958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.548963 (E_RNA) where: Base-Base interactions energy: -135.679 where: short stacking energy: -49.527 Base-Backbone interact. energy: -0.181 local terms energy: -50.132523 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -9.628 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -10.591 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -138.819380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.819380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.378875 (E_RNA) where: Base-Base interactions energy: -82.857 where: short stacking energy: -33.377 Base-Backbone interact. energy: 3.073 local terms energy: -65.587381 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -221.991274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.991274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.101408 (E_RNA) where: Base-Base interactions energy: -148.781 where: short stacking energy: -58.746 Base-Backbone interact. energy: -0.101 local terms energy: -74.630407 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -9.511 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -212.656718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.656718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.656718 (E_RNA) where: Base-Base interactions energy: -146.490 where: short stacking energy: -57.017 Base-Backbone interact. energy: -0.490 local terms energy: -65.675926 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -215.573132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.573132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.835393 (E_RNA) where: Base-Base interactions energy: -146.066 where: short stacking energy: -55.699 Base-Backbone interact. energy: -0.571 local terms energy: -69.391807 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -214.002524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.002524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.879680 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -52.014 Base-Backbone interact. energy: -0.822 local terms energy: -73.981777 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -11.110 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -218.417642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.417642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453176 (E_RNA) where: Base-Base interactions energy: -147.485 where: short stacking energy: -58.715 Base-Backbone interact. energy: 1.180 local terms energy: -72.148235 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -179.699225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.699225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.060634 (E_RNA) where: Base-Base interactions energy: -138.050 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.425 local terms energy: -42.585367 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: 0.093 flat angles P-C4'-P energy: -1.308 tors. eta vs tors. theta energy: -16.040 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -152.216065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.216065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.568270 (E_RNA) where: Base-Base interactions energy: -109.833 where: short stacking energy: -45.632 Base-Backbone interact. energy: 0.420 local terms energy: -47.258667 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -114.040805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.040805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.769443 (E_RNA) where: Base-Base interactions energy: -70.547 where: short stacking energy: -28.650 Base-Backbone interact. energy: -0.460 local terms energy: -47.763183 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -4.238 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -4.144 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: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -222.215722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.215722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.475113 (E_RNA) where: Base-Base interactions energy: -142.584 where: short stacking energy: -55.910 Base-Backbone interact. energy: -0.443 local terms energy: -81.815189 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -19.082 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -220.462375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.462375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.561786 (E_RNA) where: Base-Base interactions energy: -152.882 where: short stacking energy: -67.499 Base-Backbone interact. energy: 1.032 local terms energy: -69.251645 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -17.960 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -205.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.422429 (E_RNA) where: Base-Base interactions energy: -133.897 where: short stacking energy: -52.209 Base-Backbone interact. energy: -0.631 local terms energy: -71.894543 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -209.702211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.702211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.606311 (E_RNA) where: Base-Base interactions energy: -135.763 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.919 local terms energy: -74.796127 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -199.628563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.628563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.751910 (E_RNA) where: Base-Base interactions energy: -136.115 where: short stacking energy: -58.154 Base-Backbone interact. energy: -0.442 local terms energy: -64.195265 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -9.748 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -15.019 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: 8 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -181.128377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.128377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.083750 (E_RNA) where: Base-Base interactions energy: -119.583 where: short stacking energy: -46.035 Base-Backbone interact. energy: -0.623 local terms energy: -65.877449 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -10.882 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 4.955 (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: 3 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -163.826026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.826026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.868557 (E_RNA) where: Base-Base interactions energy: -107.936 where: short stacking energy: -46.535 Base-Backbone interact. energy: -0.247 local terms energy: -61.686178 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -130.042352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.042352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.906147 (E_RNA) where: Base-Base interactions energy: -81.323 where: short stacking energy: -29.519 Base-Backbone interact. energy: 0.889 local terms energy: -55.472531 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -12.579 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -219.061698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.061698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.375363 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -56.002 Base-Backbone interact. energy: -0.419 local terms energy: -77.437983 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -218.127584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.127584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.957855 (E_RNA) where: Base-Base interactions energy: -147.695 where: short stacking energy: -59.429 Base-Backbone interact. energy: -0.513 local terms energy: -70.749794 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -15.395 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: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -214.438802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.438802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.018704 (E_RNA) where: Base-Base interactions energy: -137.621 where: short stacking energy: -56.141 Base-Backbone interact. energy: 0.199 local terms energy: -77.596345 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -16.428 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: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -211.607677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.607677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.052647 (E_RNA) where: Base-Base interactions energy: -138.110 where: short stacking energy: -57.849 Base-Backbone interact. energy: -0.182 local terms energy: -73.760211 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -12.250 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: 1 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -208.570523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.570523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.094814 (E_RNA) where: Base-Base interactions energy: -138.019 where: short stacking energy: -49.339 Base-Backbone interact. energy: -0.564 local terms energy: -72.753026 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -11.844 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -161.446320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.446320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.052289 (E_RNA) where: Base-Base interactions energy: -111.475 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.409 local terms energy: -54.293095 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -167.829076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.829076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.654850 (E_RNA) where: Base-Base interactions energy: -108.025 where: short stacking energy: -37.129 Base-Backbone interact. energy: 1.844 local terms energy: -65.473372 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 3.826 (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: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -144.109494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.109494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.442223 (E_RNA) where: Base-Base interactions energy: -90.168 where: short stacking energy: -36.414 Base-Backbone interact. energy: -0.608 local terms energy: -58.666601 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -12.925 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -224.466707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.466707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.609441 (E_RNA) where: Base-Base interactions energy: -144.225 where: short stacking energy: -58.554 Base-Backbone interact. energy: -0.607 local terms energy: -79.777562 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -17.337 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -224.874229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.874229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.051872 (E_RNA) where: Base-Base interactions energy: -148.059 where: short stacking energy: -64.009 Base-Backbone interact. energy: -0.258 local terms energy: -77.160480 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -17.429 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -210.604199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.604199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.240948 (E_RNA) where: Base-Base interactions energy: -136.278 where: short stacking energy: -53.267 Base-Backbone interact. energy: -0.337 local terms energy: -74.625360 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -12.014 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -199.818986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.818986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.923433 (E_RNA) where: Base-Base interactions energy: -126.413 where: short stacking energy: -45.364 Base-Backbone interact. energy: 0.409 local terms energy: -75.412261 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -209.329650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.329650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.329650 (E_RNA) where: Base-Base interactions energy: -152.655 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.511 local terms energy: -57.183500 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -156.076585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.076585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.937484 (E_RNA) where: Base-Base interactions energy: -109.158 where: short stacking energy: -43.785 Base-Backbone interact. energy: -0.275 local terms energy: -54.504116 where: bonds (distance) C4'-P energy: -8.448 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -158.067233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.067233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.377020 (E_RNA) where: Base-Base interactions energy: -115.121 where: short stacking energy: -42.129 Base-Backbone interact. energy: -0.385 local terms energy: -44.871083 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -8.943 flat angles C4'-P-C4' energy: -10.750 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -137.765143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.765143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.651225 (E_RNA) where: Base-Base interactions energy: -89.606 where: short stacking energy: -28.157 Base-Backbone interact. energy: -0.407 local terms energy: -55.637926 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -217.088823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.088823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.299768 (E_RNA) where: Base-Base interactions energy: -140.241 where: short stacking energy: -55.312 Base-Backbone interact. energy: 1.224 local terms energy: -78.282549 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -220.414577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.414577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.467423 (E_RNA) where: Base-Base interactions energy: -145.142 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.145 local terms energy: -75.180418 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -12.732 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: 6 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -220.493478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.493478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.998923 (E_RNA) where: Base-Base interactions energy: -142.207 where: short stacking energy: -64.880 Base-Backbone interact. energy: -0.487 local terms energy: -79.340713 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -195.175212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.175212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.542831 (E_RNA) where: Base-Base interactions energy: -128.027 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.342 local terms energy: -67.174226 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -209.458982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.458982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.708785 (E_RNA) where: Base-Base interactions energy: -134.991 where: short stacking energy: -52.574 Base-Backbone interact. energy: -0.643 local terms energy: -76.317705 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -150.285619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.285619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.809409 (E_RNA) where: Base-Base interactions energy: -90.087 where: short stacking energy: -39.325 Base-Backbone interact. energy: -0.704 local terms energy: -63.018237 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 3.524 (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: 3 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -142.503983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.503983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.830970 (E_RNA) where: Base-Base interactions energy: -85.812 where: short stacking energy: -45.417 Base-Backbone interact. energy: -0.308 local terms energy: -62.755637 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 6.327 (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: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -134.205784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.205784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.302995 (E_RNA) where: Base-Base interactions energy: -79.797 where: short stacking energy: -24.682 Base-Backbone interact. energy: -0.436 local terms energy: -60.882838 where: bonds (distance) C4'-P energy: -6.631 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -222.445827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.445827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.829807 (E_RNA) where: Base-Base interactions energy: -144.216 where: short stacking energy: -62.644 Base-Backbone interact. energy: -0.256 local terms energy: -79.002116 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -207.282635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.282635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.422018 (E_RNA) where: Base-Base interactions energy: -127.942 where: short stacking energy: -52.358 Base-Backbone interact. energy: -0.672 local terms energy: -78.808189 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -200.050477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.050477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.144803 (E_RNA) where: Base-Base interactions energy: -132.077 where: short stacking energy: -51.041 Base-Backbone interact. energy: -0.356 local terms energy: -68.794895 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -211.484425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.484425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.154745 (E_RNA) where: Base-Base interactions energy: -135.824 where: short stacking energy: -49.196 Base-Backbone interact. energy: -0.175 local terms energy: -76.467007 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -205.500166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.500166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.135944 (E_RNA) where: Base-Base interactions energy: -133.797 where: short stacking energy: -53.262 Base-Backbone interact. energy: -0.469 local terms energy: -73.380367 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -147.033135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.033135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.970933 (E_RNA) where: Base-Base interactions energy: -84.794 where: short stacking energy: -37.258 Base-Backbone interact. energy: -0.474 local terms energy: -66.702741 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -10.776 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 4.938 (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: 66 Temperature: 1.285714 Total energy: -158.209544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.209544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.213526 (E_RNA) where: Base-Base interactions energy: -101.227 where: short stacking energy: -32.114 Base-Backbone interact. energy: 0.531 local terms energy: -62.517471 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -9.192 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -152.568134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.568134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.550811 (E_RNA) where: Base-Base interactions energy: -101.723 where: short stacking energy: -37.475 Base-Backbone interact. energy: 0.637 local terms energy: -54.464862 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -224.589941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.589941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.329269 (E_RNA) where: Base-Base interactions energy: -141.275 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.065 local terms energy: -86.397690 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -15.688 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -202.074047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.074047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.737287 (E_RNA) where: Base-Base interactions energy: -134.382 where: short stacking energy: -52.275 Base-Backbone interact. energy: -0.394 local terms energy: -70.963031 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -203.506269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.506269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.841761 (E_RNA) where: Base-Base interactions energy: -139.120 where: short stacking energy: -55.160 Base-Backbone interact. energy: -0.421 local terms energy: -64.300620 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -205.758147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.758147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.463204 (E_RNA) where: Base-Base interactions energy: -128.127 where: short stacking energy: -47.437 Base-Backbone interact. energy: -0.475 local terms energy: -77.861412 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -218.268360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.268360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.633594 (E_RNA) where: Base-Base interactions energy: -148.355 where: short stacking energy: -63.144 Base-Backbone interact. energy: -0.371 local terms energy: -71.908127 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -165.868512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.868512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.917025 (E_RNA) where: Base-Base interactions energy: -102.289 where: short stacking energy: -31.438 Base-Backbone interact. energy: -0.505 local terms energy: -67.123144 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -12.530 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 4.049 (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: 8 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -130.078535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.078535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.015317 (E_RNA) where: Base-Base interactions energy: -77.798 where: short stacking energy: -31.694 Base-Backbone interact. energy: -0.617 local terms energy: -57.599586 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 5.937 (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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -142.739342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.739342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.267911 (E_RNA) where: Base-Base interactions energy: -99.035 where: short stacking energy: -34.092 Base-Backbone interact. energy: 1.431 local terms energy: -47.664203 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -2.580 Dist. restrs. and SS energy: 2.529 (S_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: 68 Temperature: 0.900000 Total energy: -222.463411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.463411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.663111 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.121 local terms energy: -80.677699 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -210.760224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.760224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.160291 (E_RNA) where: Base-Base interactions energy: -137.283 where: short stacking energy: -58.913 Base-Backbone interact. energy: -0.325 local terms energy: -73.890844 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -206.811959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.811959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.908296 (E_RNA) where: Base-Base interactions energy: -140.530 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.178 local terms energy: -67.254603 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -8.404 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -196.522146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.522146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.583431 (E_RNA) where: Base-Base interactions energy: -134.446 where: short stacking energy: -50.359 Base-Backbone interact. energy: -0.902 local terms energy: -63.235657 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -203.312007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.312007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.805521 (E_RNA) where: Base-Base interactions energy: -127.096 where: short stacking energy: -52.431 Base-Backbone interact. energy: -0.335 local terms energy: -78.568882 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -151.139041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.139041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.181679 (E_RNA) where: Base-Base interactions energy: -104.859 where: short stacking energy: -31.355 Base-Backbone interact. energy: -0.132 local terms energy: -51.189996 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -5.702 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -145.699089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.699089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.477852 (E_RNA) where: Base-Base interactions energy: -88.824 where: short stacking energy: -29.829 Base-Backbone interact. energy: -0.936 local terms energy: -57.717116 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -135.520240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.520240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.104154 (E_RNA) where: Base-Base interactions energy: -84.491 where: short stacking energy: -33.971 Base-Backbone interact. energy: -1.122 local terms energy: -53.490852 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -227.980380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.980380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.018635 (E_RNA) where: Base-Base interactions energy: -149.975 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.183 local terms energy: -77.988632 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -210.905097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.905097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.942865 (E_RNA) where: Base-Base interactions energy: -133.179 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.845 local terms energy: -76.919351 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -213.209987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.209987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.437943 (E_RNA) where: Base-Base interactions energy: -144.520 where: short stacking energy: -60.224 Base-Backbone interact. energy: -1.078 local terms energy: -68.889126 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -11.305 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -218.797977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.797977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.123942 (E_RNA) where: Base-Base interactions energy: -142.787 where: short stacking energy: -65.862 Base-Backbone interact. energy: -0.358 local terms energy: -78.019777 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -190.908484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.908484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.226843 (E_RNA) where: Base-Base interactions energy: -116.859 where: short stacking energy: -43.189 Base-Backbone interact. energy: -0.903 local terms energy: -73.463868 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -153.720591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.720591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.045181 (E_RNA) where: Base-Base interactions energy: -115.626 where: short stacking energy: -37.788 Base-Backbone interact. energy: 0.268 local terms energy: -40.687142 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: 4.836 tors. eta vs tors. theta energy: -7.349 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: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -128.556277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.556277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.030374 (E_RNA) where: Base-Base interactions energy: -78.697 where: short stacking energy: -25.962 Base-Backbone interact. energy: -1.243 local terms energy: -55.089431 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -1.264 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -119.371439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.371439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.898966 (E_RNA) where: Base-Base interactions energy: -73.303 where: short stacking energy: -32.586 Base-Backbone interact. energy: 0.266 local terms energy: -52.862065 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -9.626 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 6.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -233.287722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.287722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.786927 (E_RNA) where: Base-Base interactions energy: -152.890 where: short stacking energy: -62.925 Base-Backbone interact. energy: -0.246 local terms energy: -81.951960 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -208.204912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.204912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.604881 (E_RNA) where: Base-Base interactions energy: -140.986 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.673 local terms energy: -66.945689 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -12.889 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -209.731577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.731577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.027120 (E_RNA) where: Base-Base interactions energy: -144.839 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.378 local terms energy: -66.352285 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -201.868263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.868263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.241851 (E_RNA) where: Base-Base interactions energy: -137.789 where: short stacking energy: -58.103 Base-Backbone interact. energy: -0.826 local terms energy: -63.827391 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -13.728 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -196.196378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.196378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.460922 (E_RNA) where: Base-Base interactions energy: -128.976 where: short stacking energy: -56.284 Base-Backbone interact. energy: -0.217 local terms energy: -67.268068 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -167.159410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.159410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.418439 (E_RNA) where: Base-Base interactions energy: -108.650 where: short stacking energy: -40.720 Base-Backbone interact. energy: -0.060 local terms energy: -62.709130 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -112.835930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.835930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.663806 (E_RNA) where: Base-Base interactions energy: -65.250 where: short stacking energy: -24.997 Base-Backbone interact. energy: -0.092 local terms energy: -59.321925 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 11.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -124.476798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.476798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.452623 (E_RNA) where: Base-Base interactions energy: -89.020 where: short stacking energy: -34.900 Base-Backbone interact. energy: -0.568 local terms energy: -41.864420 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -6.289 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 6.976 (S_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: 71 Temperature: 0.900000 Total energy: -235.360448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.360448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.443313 (E_RNA) where: Base-Base interactions energy: -157.117 where: short stacking energy: -68.619 Base-Backbone interact. energy: -0.197 local terms energy: -79.068187 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.083 (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: 6 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -226.858312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.858312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.998593 (E_RNA) where: Base-Base interactions energy: -153.749 where: short stacking energy: -61.057 Base-Backbone interact. energy: -0.812 local terms energy: -74.680818 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -215.386240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.386240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.772137 (E_RNA) where: Base-Base interactions energy: -138.749 where: short stacking energy: -56.104 Base-Backbone interact. energy: -0.531 local terms energy: -76.492406 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -15.508 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -211.705348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.705348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.816650 (E_RNA) where: Base-Base interactions energy: -139.408 where: short stacking energy: -56.233 Base-Backbone interact. energy: -0.310 local terms energy: -72.098512 where: bonds (distance) C4'-P energy: -13.348 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -15.844 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -211.215569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.215569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.350294 (E_RNA) where: Base-Base interactions energy: -148.158 where: short stacking energy: -63.705 Base-Backbone interact. energy: -0.635 local terms energy: -63.246038 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -16.629 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -164.823602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.823602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.793070 (E_RNA) where: Base-Base interactions energy: -116.495 where: short stacking energy: -42.523 Base-Backbone interact. energy: -0.390 local terms energy: -50.055136 where: bonds (distance) C4'-P energy: -7.036 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -10.238 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -109.350384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.350384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.567318 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -27.730 Base-Backbone interact. energy: 0.777 local terms energy: -50.125608 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -9.769 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -138.491939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.491939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.065723 (E_RNA) where: Base-Base interactions energy: -99.212 where: short stacking energy: -30.219 Base-Backbone interact. energy: -0.343 local terms energy: -41.511466 where: bonds (distance) C4'-P energy: -7.161 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -11.605 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -221.817382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.817382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.931258 (E_RNA) where: Base-Base interactions energy: -144.770 where: short stacking energy: -64.334 Base-Backbone interact. energy: 0.117 local terms energy: -79.506290 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -228.307010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.307010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.347043 (E_RNA) where: Base-Base interactions energy: -149.676 where: short stacking energy: -63.114 Base-Backbone interact. energy: -0.163 local terms energy: -79.175350 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -212.000388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.000388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.172321 (E_RNA) where: Base-Base interactions energy: -141.929 where: short stacking energy: -59.388 Base-Backbone interact. energy: -0.378 local terms energy: -69.865793 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -15.103 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: 7 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -209.869540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.869540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.241036 (E_RNA) where: Base-Base interactions energy: -142.921 where: short stacking energy: -62.252 Base-Backbone interact. energy: -0.743 local terms energy: -66.577077 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -11.853 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -15.667 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -172.976569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.976569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.624372 (E_RNA) where: Base-Base interactions energy: -113.137 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.418 local terms energy: -63.561495 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -192.289735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.289735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.767299 (E_RNA) where: Base-Base interactions energy: -125.531 where: short stacking energy: -47.289 Base-Backbone interact. energy: -1.331 local terms energy: -70.345348 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -151.357920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.357920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.642482 (E_RNA) where: Base-Base interactions energy: -97.738 where: short stacking energy: -25.666 Base-Backbone interact. energy: -0.281 local terms energy: -56.623655 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -8.852 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -125.409983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.409983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.070216 (E_RNA) where: Base-Base interactions energy: -82.288 where: short stacking energy: -27.732 Base-Backbone interact. energy: 0.063 local terms energy: -46.845019 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -4.424 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -234.438101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.438101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.548589 (E_RNA) where: Base-Base interactions energy: -157.589 where: short stacking energy: -70.547 Base-Backbone interact. energy: 2.198 local terms energy: -80.450538 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -225.866103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.866103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.929373 (E_RNA) where: Base-Base interactions energy: -153.981 where: short stacking energy: -68.088 Base-Backbone interact. energy: -0.221 local terms energy: -71.727241 where: bonds (distance) C4'-P energy: -11.995 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -219.106713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.106713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.206947 (E_RNA) where: Base-Base interactions energy: -149.537 where: short stacking energy: -63.951 Base-Backbone interact. energy: -0.250 local terms energy: -69.419499 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -16.252 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: 7 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -211.472350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.472350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.873955 (E_RNA) where: Base-Base interactions energy: -153.875 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.604 local terms energy: -57.395692 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -9.506 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -173.175334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.175334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.309873 (E_RNA) where: Base-Base interactions energy: -117.290 where: short stacking energy: -41.660 Base-Backbone interact. energy: -0.548 local terms energy: -60.055709 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -183.361691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.361691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.493318 (E_RNA) where: Base-Base interactions energy: -132.119 where: short stacking energy: -51.427 Base-Backbone interact. energy: -1.447 local terms energy: -52.982725 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -8.967 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -9.915 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.056 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -158.505391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.505391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.245947 (E_RNA) where: Base-Base interactions energy: -107.359 where: short stacking energy: -29.763 Base-Backbone interact. energy: -0.720 local terms energy: -52.167362 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -1.667 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: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -110.045187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.045187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.833647 (E_RNA) where: Base-Base interactions energy: -71.551 where: short stacking energy: -22.499 Base-Backbone interact. energy: -0.795 local terms energy: -41.486956 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -2.739 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 3.788 (S_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: 74 Temperature: 0.900000 Total energy: -220.366521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.366521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.498912 (E_RNA) where: Base-Base interactions energy: -150.627 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.607 local terms energy: -69.264928 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -222.764199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.764199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.226124 (E_RNA) where: Base-Base interactions energy: -148.392 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.611 local terms energy: -75.713362 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -212.990735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.990735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.137283 (E_RNA) where: Base-Base interactions energy: -142.599 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.048 local terms energy: -71.488401 where: bonds (distance) C4'-P energy: -9.993 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -13.385 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -201.715372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.715372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.081897 (E_RNA) where: Base-Base interactions energy: -132.093 where: short stacking energy: -49.855 Base-Backbone interact. energy: -0.422 local terms energy: -69.566825 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -192.104516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.104516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.491175 (E_RNA) where: Base-Base interactions energy: -130.514 where: short stacking energy: -42.677 Base-Backbone interact. energy: -1.254 local terms energy: -61.210724 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -143.471119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.471119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.228812 (E_RNA) where: Base-Base interactions energy: -104.182 where: short stacking energy: -33.850 Base-Backbone interact. energy: -1.016 local terms energy: -44.030955 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -10.250 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -0.038 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -146.907400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.907400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.279238 (E_RNA) where: Base-Base interactions energy: -91.488 where: short stacking energy: -29.327 Base-Backbone interact. energy: -0.144 local terms energy: -59.647073 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -13.188 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -10.107 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: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -104.747054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.747054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.985382 (E_RNA) where: Base-Base interactions energy: -67.867 where: short stacking energy: -17.549 Base-Backbone interact. energy: -0.944 local terms energy: -43.010296 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 6.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -218.699340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.699340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.103447 (E_RNA) where: Base-Base interactions energy: -144.204 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.589 local terms energy: -74.310898 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -14.911 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: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -226.876097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.876097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.554614 (E_RNA) where: Base-Base interactions energy: -156.945 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.114 local terms energy: -70.575762 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -212.254167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.254167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.327913 (E_RNA) where: Base-Base interactions energy: -139.040 where: short stacking energy: -55.738 Base-Backbone interact. energy: 0.188 local terms energy: -73.666479 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -201.506740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.506740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.980868 (E_RNA) where: Base-Base interactions energy: -128.159 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.844 local terms energy: -73.324608 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -198.028960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.028960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.231685 (E_RNA) where: Base-Base interactions energy: -128.136 where: short stacking energy: -50.642 Base-Backbone interact. energy: -0.349 local terms energy: -69.746150 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -136.143850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.143850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.266862 (E_RNA) where: Base-Base interactions energy: -92.919 where: short stacking energy: -34.951 Base-Backbone interact. energy: 0.062 local terms energy: -48.409662 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 5.123 (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: 4 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -149.658843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.658843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.975120 (E_RNA) where: Base-Base interactions energy: -103.844 where: short stacking energy: -36.870 Base-Backbone interact. energy: -0.184 local terms energy: -50.947380 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -3.268 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -107.076269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.076269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.274907 (E_RNA) where: Base-Base interactions energy: -61.996 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.157 local terms energy: -54.121281 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -226.780431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.780431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.530991 (E_RNA) where: Base-Base interactions energy: -148.410 where: short stacking energy: -66.650 Base-Backbone interact. energy: -0.595 local terms energy: -80.016501 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -214.486696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.486696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.633911 (E_RNA) where: Base-Base interactions energy: -138.862 where: short stacking energy: -55.155 Base-Backbone interact. energy: -0.543 local terms energy: -75.229113 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -207.609362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.609362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.780504 (E_RNA) where: Base-Base interactions energy: -137.441 where: short stacking energy: -54.524 Base-Backbone interact. energy: -0.028 local terms energy: -70.311697 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -194.531749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.531749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.769867 (E_RNA) where: Base-Base interactions energy: -124.961 where: short stacking energy: -47.467 Base-Backbone interact. energy: -0.899 local terms energy: -68.909387 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -13.529 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -174.154977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.154977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.506698 (E_RNA) where: Base-Base interactions energy: -103.963 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.466 local terms energy: -71.405570 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 1.352 (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: 3 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -139.689257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.689257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.388009 (E_RNA) where: Base-Base interactions energy: -92.858 where: short stacking energy: -28.884 Base-Backbone interact. energy: -0.163 local terms energy: -51.367099 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -156.418036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.418036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.943290 (E_RNA) where: Base-Base interactions energy: -108.112 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.820 local terms energy: -52.010743 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 4.525 (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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -94.638735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.638735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.216013 (E_RNA) where: Base-Base interactions energy: -58.387 where: short stacking energy: -19.731 Base-Backbone interact. energy: 0.274 local terms energy: -45.102888 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -10.246 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 8.577 (S_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: 77 Temperature: 0.900000 Total energy: -227.809890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.809890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.978624 (E_RNA) where: Base-Base interactions energy: -151.209 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.502 local terms energy: -76.930258 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.169 (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: 5 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -216.351295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.351295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649665 (E_RNA) where: Base-Base interactions energy: -141.804 where: short stacking energy: -60.097 Base-Backbone interact. energy: -0.002 local terms energy: -76.809991 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -217.363136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.363136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.569987 (E_RNA) where: Base-Base interactions energy: -144.255 where: short stacking energy: -54.978 Base-Backbone interact. energy: -1.175 local terms energy: -72.140124 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -9.860 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: 1 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -199.218873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.218873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.979744 (E_RNA) where: Base-Base interactions energy: -139.770 where: short stacking energy: -56.583 Base-Backbone interact. energy: 0.133 local terms energy: -60.969656 where: bonds (distance) C4'-P energy: -13.960 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -9.247 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -183.575436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.575436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.749377 (E_RNA) where: Base-Base interactions energy: -119.235 where: short stacking energy: -43.922 Base-Backbone interact. energy: 0.335 local terms energy: -66.240651 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -158.145491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.145491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.118960 (E_RNA) where: Base-Base interactions energy: -98.468 where: short stacking energy: -31.835 Base-Backbone interact. energy: -0.406 local terms energy: -64.245179 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -149.273772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.273772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.488950 (E_RNA) where: Base-Base interactions energy: -90.756 where: short stacking energy: -42.458 Base-Backbone interact. energy: -0.597 local terms energy: -65.136405 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -12.788 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 7.215 (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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -88.982891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.982891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.160918 (E_RNA) where: Base-Base interactions energy: -53.590 where: short stacking energy: -23.413 Base-Backbone interact. energy: -0.669 local terms energy: -45.901510 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -2.479 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 11.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -229.319168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.319168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.866759 (E_RNA) where: Base-Base interactions energy: -155.224 where: short stacking energy: -66.709 Base-Backbone interact. energy: 0.865 local terms energy: -77.215602 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -218.285411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.285411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.728520 (E_RNA) where: Base-Base interactions energy: -146.031 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.041 local terms energy: -76.695019 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -220.423737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.423737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.537332 (E_RNA) where: Base-Base interactions energy: -141.602 where: short stacking energy: -54.762 Base-Backbone interact. energy: -0.678 local terms energy: -78.563615 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -204.273590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.273590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.745980 (E_RNA) where: Base-Base interactions energy: -136.465 where: short stacking energy: -52.965 Base-Backbone interact. energy: -0.623 local terms energy: -67.658619 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -13.250 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: 7 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -179.288945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.288945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.652483 (E_RNA) where: Base-Base interactions energy: -120.573 where: short stacking energy: -41.664 Base-Backbone interact. energy: -0.416 local terms energy: -58.663755 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: -10.221 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: 4 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -158.217205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.217205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.390055 (E_RNA) where: Base-Base interactions energy: -107.876 where: short stacking energy: -38.573 Base-Backbone interact. energy: 0.313 local terms energy: -54.827263 where: bonds (distance) C4'-P energy: -9.491 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -143.233151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.233151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.678027 (E_RNA) where: Base-Base interactions energy: -105.643 where: short stacking energy: -36.081 Base-Backbone interact. energy: -0.062 local terms energy: -39.973321 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -5.861 flat angles C4'-P-C4' energy: -6.061 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -98.924822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.924822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.008943 (E_RNA) where: Base-Base interactions energy: -54.498 where: short stacking energy: -27.591 Base-Backbone interact. energy: -0.235 local terms energy: -52.276177 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -225.772489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.772489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.224357 (E_RNA) where: Base-Base interactions energy: -150.583 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.272 local terms energy: -77.214169 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -233.719002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.719002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.878717 (E_RNA) where: Base-Base interactions energy: -154.874 where: short stacking energy: -69.791 Base-Backbone interact. energy: -0.117 local terms energy: -81.399866 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.512 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -212.431503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.431503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.939827 (E_RNA) where: Base-Base interactions energy: -134.810 where: short stacking energy: -53.249 Base-Backbone interact. energy: -1.315 local terms energy: -77.004807 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.508 (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: 2 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -204.238827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.238827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.339250 (E_RNA) where: Base-Base interactions energy: -128.776 where: short stacking energy: -52.775 Base-Backbone interact. energy: -0.767 local terms energy: -75.795752 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -7.628 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -174.536713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.536713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.085658 (E_RNA) where: Base-Base interactions energy: -114.949 where: short stacking energy: -37.824 Base-Backbone interact. energy: -0.663 local terms energy: -60.497109 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -9.214 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -163.940942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.940942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.014530 (E_RNA) where: Base-Base interactions energy: -108.779 where: short stacking energy: -44.396 Base-Backbone interact. energy: -0.103 local terms energy: -58.133224 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -11.808 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -148.911725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.911725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.833768 (E_RNA) where: Base-Base interactions energy: -93.166 where: short stacking energy: -36.146 Base-Backbone interact. energy: -0.314 local terms energy: -60.354335 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -10.353 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -3.332 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -82.707448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.707448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.778169 (E_RNA) where: Base-Base interactions energy: -39.728 where: short stacking energy: -19.862 Base-Backbone interact. energy: 0.015 local terms energy: -55.303995 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 12.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -242.092438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.092438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.174836 (E_RNA) where: Base-Base interactions energy: -152.856 where: short stacking energy: -67.280 Base-Backbone interact. energy: -0.144 local terms energy: -90.252111 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -213.194751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.194751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.311242 (E_RNA) where: Base-Base interactions energy: -142.405 where: short stacking energy: -63.532 Base-Backbone interact. energy: -0.183 local terms energy: -73.964668 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -197.537383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.537383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.705944 (E_RNA) where: Base-Base interactions energy: -129.611 where: short stacking energy: -46.469 Base-Backbone interact. energy: 0.318 local terms energy: -69.412523 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -202.554579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.554579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.649777 (E_RNA) where: Base-Base interactions energy: -138.769 where: short stacking energy: -53.349 Base-Backbone interact. energy: -0.529 local terms energy: -63.352276 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -179.119844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.119844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.693605 (E_RNA) where: Base-Base interactions energy: -114.685 where: short stacking energy: -43.058 Base-Backbone interact. energy: -0.526 local terms energy: -64.483158 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -10.506 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -149.673352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.673352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.213023 (E_RNA) where: Base-Base interactions energy: -101.972 where: short stacking energy: -37.648 Base-Backbone interact. energy: -0.208 local terms energy: -54.032934 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 6.540 (S_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: 80 Temperature: 1.285714 Total energy: -151.734777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.734777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.962248 (E_RNA) where: Base-Base interactions energy: -99.547 where: short stacking energy: -36.360 Base-Backbone interact. energy: -0.258 local terms energy: -58.157385 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -98.892972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.892972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.856515 (E_RNA) where: Base-Base interactions energy: -66.169 where: short stacking energy: -23.431 Base-Backbone interact. energy: -0.546 local terms energy: -40.520787 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: 1.339 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.379 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -242.506052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.506052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.667714 (E_RNA) where: Base-Base interactions energy: -157.153 where: short stacking energy: -71.813 Base-Backbone interact. energy: -0.175 local terms energy: -85.339237 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -219.535379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.535379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.158340 (E_RNA) where: Base-Base interactions energy: -145.605 where: short stacking energy: -59.656 Base-Backbone interact. energy: -0.237 local terms energy: -74.580703 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -214.747849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.747849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.860739 (E_RNA) where: Base-Base interactions energy: -146.976 where: short stacking energy: -56.201 Base-Backbone interact. energy: 1.335 local terms energy: -69.219603 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -11.321 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: 7 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -172.767567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.767567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.458394 (E_RNA) where: Base-Base interactions energy: -109.162 where: short stacking energy: -36.111 Base-Backbone interact. energy: 0.296 local terms energy: -64.592976 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -196.799268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.799268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.310059 (E_RNA) where: Base-Base interactions energy: -132.624 where: short stacking energy: -57.389 Base-Backbone interact. energy: -0.550 local terms energy: -64.136287 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -11.357 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -135.703478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.703478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.771011 (E_RNA) where: Base-Base interactions energy: -93.956 where: short stacking energy: -43.284 Base-Backbone interact. energy: -0.792 local terms energy: -49.023165 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -149.494490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.494490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.813500 (E_RNA) where: Base-Base interactions energy: -95.496 where: short stacking energy: -32.792 Base-Backbone interact. energy: -0.108 local terms energy: -57.209889 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -106.733908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.733908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.230704 (E_RNA) where: Base-Base interactions energy: -66.880 where: short stacking energy: -25.971 Base-Backbone interact. energy: -0.149 local terms energy: -46.308946 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -1.397 tors. eta vs tors. theta energy: -1.257 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -235.455182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.455182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.594228 (E_RNA) where: Base-Base interactions energy: -155.202 where: short stacking energy: -64.569 Base-Backbone interact. energy: -0.016 local terms energy: -81.799288 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -231.342058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.342058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.609689 (E_RNA) where: Base-Base interactions energy: -155.351 where: short stacking energy: -70.105 Base-Backbone interact. energy: -0.415 local terms energy: -76.967948 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -196.618531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.618531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.875347 (E_RNA) where: Base-Base interactions energy: -125.450 where: short stacking energy: -51.731 Base-Backbone interact. energy: -0.467 local terms energy: -70.958035 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -209.596098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.596098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.755689 (E_RNA) where: Base-Base interactions energy: -134.655 where: short stacking energy: -55.771 Base-Backbone interact. energy: -0.561 local terms energy: -74.539621 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -196.980468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.980468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.202887 (E_RNA) where: Base-Base interactions energy: -119.877 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.251 local terms energy: -78.744013 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -14.837 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -144.618704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.618704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.651520 (E_RNA) where: Base-Base interactions energy: -95.271 where: short stacking energy: -26.638 Base-Backbone interact. energy: 0.909 local terms energy: -53.289342 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -7.320 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -149.367978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.367978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.044009 (E_RNA) where: Base-Base interactions energy: -99.376 where: short stacking energy: -33.308 Base-Backbone interact. energy: -0.202 local terms energy: -53.465969 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -10.814 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -6.775 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: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -93.978816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.978816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.959229 (E_RNA) where: Base-Base interactions energy: -50.707 where: short stacking energy: -17.122 Base-Backbone interact. energy: 0.468 local terms energy: -51.719910 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -231.676592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.676592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.876962 (E_RNA) where: Base-Base interactions energy: -154.775 where: short stacking energy: -71.265 Base-Backbone interact. energy: -0.012 local terms energy: -77.089630 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -21.274 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: 6 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -233.320981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.320981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.751814 (E_RNA) where: Base-Base interactions energy: -150.529 where: short stacking energy: -64.825 Base-Backbone interact. energy: -0.229 local terms energy: -84.860935 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -206.318107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.318107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.783625 (E_RNA) where: Base-Base interactions energy: -131.007 where: short stacking energy: -50.903 Base-Backbone interact. energy: -0.772 local terms energy: -75.004482 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -13.267 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: 1 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -202.305773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.305773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.693076 (E_RNA) where: Base-Base interactions energy: -135.663 where: short stacking energy: -53.695 Base-Backbone interact. energy: -1.272 local terms energy: -65.758266 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -10.284 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: 7 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -198.672387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.672387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.099264 (E_RNA) where: Base-Base interactions energy: -131.629 where: short stacking energy: -49.784 Base-Backbone interact. energy: -0.545 local terms energy: -66.924839 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -12.078 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -161.656468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.656468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.116893 (E_RNA) where: Base-Base interactions energy: -107.858 where: short stacking energy: -44.538 Base-Backbone interact. energy: -0.157 local terms energy: -58.605887 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -133.710030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.710030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.830492 (E_RNA) where: Base-Base interactions energy: -87.486 where: short stacking energy: -23.896 Base-Backbone interact. energy: -0.303 local terms energy: -52.042171 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -2.614 tors. eta vs tors. theta energy: -5.400 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: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -91.029728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.029728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.273717 (E_RNA) where: Base-Base interactions energy: -59.877 where: short stacking energy: -18.654 Base-Backbone interact. energy: -0.975 local terms energy: -41.110570 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -10.611 flat angles C4'-P-C4' energy: -3.514 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 10.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -234.478786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.478786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.513348 (E_RNA) where: Base-Base interactions energy: -155.589 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.722 local terms energy: -80.703167 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -237.588181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.588181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.027815 (E_RNA) where: Base-Base interactions energy: -158.235 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.053 local terms energy: -81.977183 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -208.991342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.991342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.247291 (E_RNA) where: Base-Base interactions energy: -141.745 where: short stacking energy: -59.010 Base-Backbone interact. energy: -1.271 local terms energy: -66.232053 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -202.822906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.822906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.072440 (E_RNA) where: Base-Base interactions energy: -131.601 where: short stacking energy: -47.381 Base-Backbone interact. energy: -0.698 local terms energy: -70.773482 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -173.528504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.528504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.587697 (E_RNA) where: Base-Base interactions energy: -119.802 where: short stacking energy: -44.919 Base-Backbone interact. energy: -0.282 local terms energy: -56.798885 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -10.862 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -179.713869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.713869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.116995 (E_RNA) where: Base-Base interactions energy: -125.117 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.794 local terms energy: -54.205902 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -6.726 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -9.656 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: 4 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -115.622323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.622323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.071703 (E_RNA) where: Base-Base interactions energy: -75.838 where: short stacking energy: -14.963 Base-Backbone interact. energy: 0.674 local terms energy: -46.710204 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: 0.439 Dist. restrs. and SS energy: 5.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -103.119680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.119680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.920145 (E_RNA) where: Base-Base interactions energy: -65.997 where: short stacking energy: -23.726 Base-Backbone interact. energy: -0.656 local terms energy: -42.267518 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -4.856 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -233.824973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.824973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.067278 (E_RNA) where: Base-Base interactions energy: -149.217 where: short stacking energy: -66.607 Base-Backbone interact. energy: -0.012 local terms energy: -85.077142 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -20.052 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -232.450646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.450646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.556452 (E_RNA) where: Base-Base interactions energy: -156.530 where: short stacking energy: -73.222 Base-Backbone interact. energy: -0.001 local terms energy: -79.120044 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -21.232 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -198.521031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.521031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.476633 (E_RNA) where: Base-Base interactions energy: -131.179 where: short stacking energy: -44.306 Base-Backbone interact. energy: -1.005 local terms energy: -67.292062 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -183.984366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.984366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.396528 (E_RNA) where: Base-Base interactions energy: -120.610 where: short stacking energy: -51.075 Base-Backbone interact. energy: -0.435 local terms energy: -66.351596 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -205.754289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.754289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.419819 (E_RNA) where: Base-Base interactions energy: -139.884 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.772 local terms energy: -65.764219 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -12.565 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -10.408 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -161.244901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.244901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.859141 (E_RNA) where: Base-Base interactions energy: -104.647 where: short stacking energy: -31.247 Base-Backbone interact. energy: -0.768 local terms energy: -56.444481 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -10.933 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -105.143102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.143102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.929536 (E_RNA) where: Base-Base interactions energy: -66.934 where: short stacking energy: -12.100 Base-Backbone interact. energy: -1.455 local terms energy: -42.669528 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -5.749 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -2.624 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -83.438142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.438142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.665486 (E_RNA) where: Base-Base interactions energy: -43.968 where: short stacking energy: -17.829 Base-Backbone interact. energy: -0.350 local terms energy: -50.827035 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 10.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -239.971087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.971087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.367489 (E_RNA) where: Base-Base interactions energy: -160.291 where: short stacking energy: -71.640 Base-Backbone interact. energy: -0.000 local terms energy: -80.475423 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -224.316087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.316087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.730612 (E_RNA) where: Base-Base interactions energy: -147.336 where: short stacking energy: -63.948 Base-Backbone interact. energy: -0.507 local terms energy: -78.174421 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -18.877 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -180.018004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.018004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.684556 (E_RNA) where: Base-Base interactions energy: -121.323 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.237 local terms energy: -62.124280 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -9.728 Dist. restrs. and SS energy: 3.667 (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: 1 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -194.897327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.670073 (E_RNA) where: Base-Base interactions energy: -134.735 where: short stacking energy: -51.552 Base-Backbone interact. energy: -0.868 local terms energy: -61.067153 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -212.456965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.185216 (E_RNA) where: Base-Base interactions energy: -137.115 where: short stacking energy: -57.503 Base-Backbone interact. energy: -0.327 local terms energy: -75.742936 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -11.358 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: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -175.731592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.731592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.697633 (E_RNA) where: Base-Base interactions energy: -109.095 where: short stacking energy: -39.353 Base-Backbone interact. energy: -0.358 local terms energy: -71.244640 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -12.683 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -128.782849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.782849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.939708 (E_RNA) where: Base-Base interactions energy: -85.540 where: short stacking energy: -39.675 Base-Backbone interact. energy: -1.187 local terms energy: -46.213267 where: bonds (distance) C4'-P energy: -4.552 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -89.431880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.431880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.685006 (E_RNA) where: Base-Base interactions energy: -60.306 where: short stacking energy: -30.123 Base-Backbone interact. energy: -0.474 local terms energy: -46.286188 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -247.083532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.083532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.036907 (E_RNA) where: Base-Base interactions energy: -166.570 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.003 local terms energy: -81.463576 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -219.432145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.432145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.449197 (E_RNA) where: Base-Base interactions energy: -146.775 where: short stacking energy: -65.408 Base-Backbone interact. energy: -0.506 local terms energy: -73.744146 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -16.910 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -175.914779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.914779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.978104 (E_RNA) where: Base-Base interactions energy: -112.280 where: short stacking energy: -37.385 Base-Backbone interact. energy: -0.294 local terms energy: -67.404444 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -8.735 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: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -192.662975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.662975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.310476 (E_RNA) where: Base-Base interactions energy: -128.212 where: short stacking energy: -43.219 Base-Backbone interact. energy: -0.962 local terms energy: -64.136908 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -12.039 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -190.345920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.345920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.681011 (E_RNA) where: Base-Base interactions energy: -133.586 where: short stacking energy: -47.759 Base-Backbone interact. energy: -1.252 local terms energy: -55.842803 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -181.419382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.419382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.331691 (E_RNA) where: Base-Base interactions energy: -126.517 where: short stacking energy: -48.926 Base-Backbone interact. energy: -0.724 local terms energy: -55.090919 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -5.383 tors. eta vs tors. theta energy: -12.926 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -138.178512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.178512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.569489 (E_RNA) where: Base-Base interactions energy: -85.975 where: short stacking energy: -31.900 Base-Backbone interact. energy: -1.151 local terms energy: -56.442593 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -2.461 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -102.046661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.046661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.493085 (E_RNA) where: Base-Base interactions energy: -71.838 where: short stacking energy: -19.030 Base-Backbone interact. energy: -0.729 local terms energy: -39.926023 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -8.043 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: 1.120 Dist. restrs. and SS energy: 10.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -220.419005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.419005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.128589 (E_RNA) where: Base-Base interactions energy: -140.332 where: short stacking energy: -59.320 Base-Backbone interact. energy: -0.676 local terms energy: -80.972629 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -17.724 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -245.487595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.487595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.605997 (E_RNA) where: Base-Base interactions energy: -160.290 where: short stacking energy: -71.187 Base-Backbone interact. energy: -0.001 local terms energy: -85.315345 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -205.837438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.837438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.044563 (E_RNA) where: Base-Base interactions energy: -140.178 where: short stacking energy: -52.404 Base-Backbone interact. energy: -0.850 local terms energy: -65.016152 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -11.283 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: 3 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -168.859102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.859102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.420192 (E_RNA) where: Base-Base interactions energy: -109.807 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.364 local terms energy: -63.249060 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -10.581 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -192.264762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.264762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.737476 (E_RNA) where: Base-Base interactions energy: -127.633 where: short stacking energy: -49.192 Base-Backbone interact. energy: 1.012 local terms energy: -66.116586 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -11.990 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -166.916482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.916482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.919001 (E_RNA) where: Base-Base interactions energy: -115.841 where: short stacking energy: -43.269 Base-Backbone interact. energy: 2.127 local terms energy: -54.205247 where: bonds (distance) C4'-P energy: -12.440 bonds (distance) P-C4' energy: -7.369 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -111.521099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.521099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.390875 (E_RNA) where: Base-Base interactions energy: -70.724 where: short stacking energy: -29.604 Base-Backbone interact. energy: 2.468 local terms energy: -53.135061 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 9.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -95.194273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.194273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.303896 (E_RNA) where: Base-Base interactions energy: -56.785 where: short stacking energy: -23.904 Base-Backbone interact. energy: 0.468 local terms energy: -47.986651 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -228.157718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.157718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.348867 (E_RNA) where: Base-Base interactions energy: -151.231 where: short stacking energy: -64.362 Base-Backbone interact. energy: -0.493 local terms energy: -77.824552 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -236.266769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.266769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.399743 (E_RNA) where: Base-Base interactions energy: -157.714 where: short stacking energy: -69.775 Base-Backbone interact. energy: -0.296 local terms energy: -78.527638 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -19.257 Dist. restrs. and SS energy: 0.133 (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: 2 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -213.518990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.518990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.700605 (E_RNA) where: Base-Base interactions energy: -149.279 where: short stacking energy: -55.460 Base-Backbone interact. energy: -0.969 local terms energy: -63.452811 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -193.218298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.218298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.700466 (E_RNA) where: Base-Base interactions energy: -132.333 where: short stacking energy: -50.051 Base-Backbone interact. energy: -0.110 local terms energy: -62.257345 where: bonds (distance) C4'-P energy: -10.987 bonds (distance) P-C4' energy: -10.571 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -170.075318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.075318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.904550 (E_RNA) where: Base-Base interactions energy: -109.872 where: short stacking energy: -38.046 Base-Backbone interact. energy: 1.419 local terms energy: -63.451568 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -184.168704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.168704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.096231 (E_RNA) where: Base-Base interactions energy: -124.309 where: short stacking energy: -46.903 Base-Backbone interact. energy: -0.938 local terms energy: -59.850071 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -11.122 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: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -122.538039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.538039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.245089 (E_RNA) where: Base-Base interactions energy: -81.193 where: short stacking energy: -40.295 Base-Backbone interact. energy: 1.467 local terms energy: -49.518697 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -107.271684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.271684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.285745 (E_RNA) where: Base-Base interactions energy: -68.589 where: short stacking energy: -13.051 Base-Backbone interact. energy: -0.774 local terms energy: -43.923123 where: bonds (distance) C4'-P energy: -10.877 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -6.216 flat angles P-C4'-P energy: -6.400 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 6.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -239.380887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.380887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.600984 (E_RNA) where: Base-Base interactions energy: -162.096 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.373 local terms energy: -77.444122 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -220.144968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.144968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.522868 (E_RNA) where: Base-Base interactions energy: -151.138 where: short stacking energy: -69.373 Base-Backbone interact. energy: -0.363 local terms energy: -70.514975 where: bonds (distance) C4'-P energy: -9.871 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -204.327303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.327303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.457429 (E_RNA) where: Base-Base interactions energy: -132.779 where: short stacking energy: -49.865 Base-Backbone interact. energy: -0.876 local terms energy: -71.802198 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -208.102209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.102209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.435141 (E_RNA) where: Base-Base interactions energy: -134.629 where: short stacking energy: -52.568 Base-Backbone interact. energy: -0.833 local terms energy: -72.973871 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -186.405357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.405357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.818243 (E_RNA) where: Base-Base interactions energy: -124.935 where: short stacking energy: -48.543 Base-Backbone interact. energy: -0.672 local terms energy: -62.210848 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -8.403 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -12.925 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: 3 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -159.598420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.598420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.167686 (E_RNA) where: Base-Base interactions energy: -107.406 where: short stacking energy: -39.324 Base-Backbone interact. energy: 1.962 local terms energy: -55.723495 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -116.484049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.484049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.511346 (E_RNA) where: Base-Base interactions energy: -73.637 where: short stacking energy: -20.312 Base-Backbone interact. energy: 0.253 local terms energy: -53.127443 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -11.412 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: 0.615 Dist. restrs. and SS energy: 10.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -117.391862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.391862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.688819 (E_RNA) where: Base-Base interactions energy: -67.243 where: short stacking energy: -26.570 Base-Backbone interact. energy: -1.259 local terms energy: -55.187267 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -2.870 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 6.297 (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: 91 Temperature: 0.900000 Total energy: -241.598172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.598172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.283087 (E_RNA) where: Base-Base interactions energy: -159.541 where: short stacking energy: -69.901 Base-Backbone interact. energy: 0.107 local terms energy: -83.580488 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -208.028554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.028554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.131051 (E_RNA) where: Base-Base interactions energy: -132.807 where: short stacking energy: -54.156 Base-Backbone interact. energy: -0.521 local terms energy: -78.056146 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -207.758135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.758135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.046707 (E_RNA) where: Base-Base interactions energy: -131.815 where: short stacking energy: -53.617 Base-Backbone interact. energy: -0.537 local terms energy: -77.694375 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 2.289 (S_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: 91 Temperature: 1.092857 Total energy: -174.275501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.275501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.864431 (E_RNA) where: Base-Base interactions energy: -116.843 where: short stacking energy: -40.749 Base-Backbone interact. energy: -0.798 local terms energy: -57.222722 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -9.532 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -189.473771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.473771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.684728 (E_RNA) where: Base-Base interactions energy: -125.936 where: short stacking energy: -43.183 Base-Backbone interact. energy: 3.853 local terms energy: -67.777739 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -164.948467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.948467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.776519 (E_RNA) where: Base-Base interactions energy: -108.844 where: short stacking energy: -38.607 Base-Backbone interact. energy: -0.749 local terms energy: -57.183002 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 1.828 (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: 8 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -129.198173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.198173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.794872 (E_RNA) where: Base-Base interactions energy: -97.855 where: short stacking energy: -34.073 Base-Backbone interact. energy: 0.943 local terms energy: -42.035841 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 9.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -111.474950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.474950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.816122 (E_RNA) where: Base-Base interactions energy: -76.345 where: short stacking energy: -28.052 Base-Backbone interact. energy: -1.392 local terms energy: -41.079457 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: 1.011 tors. eta vs tors. theta energy: -1.417 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: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -246.806276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.806276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.982430 (E_RNA) where: Base-Base interactions energy: -159.617 where: short stacking energy: -69.703 Base-Backbone interact. energy: 0.690 local terms energy: -88.055181 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -202.854177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.854177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.876522 (E_RNA) where: Base-Base interactions energy: -131.689 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.543 local terms energy: -72.085990 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -17.694 Dist. restrs. and SS energy: 1.022 (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: 1 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -196.711635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.711635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.752833 (E_RNA) where: Base-Base interactions energy: -126.716 where: short stacking energy: -45.517 Base-Backbone interact. energy: -0.821 local terms energy: -69.214968 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -7.794 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -13.625 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -175.638103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.638103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.260311 (E_RNA) where: Base-Base interactions energy: -115.434 where: short stacking energy: -50.187 Base-Backbone interact. energy: -0.743 local terms energy: -61.083184 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -12.554 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 1.622 (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: 2 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -190.641438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.641438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.838052 (E_RNA) where: Base-Base interactions energy: -122.279 where: short stacking energy: -41.835 Base-Backbone interact. energy: -0.380 local terms energy: -68.250148 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.197 (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: 3 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -160.032509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.032509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.609732 (E_RNA) where: Base-Base interactions energy: -104.743 where: short stacking energy: -36.157 Base-Backbone interact. energy: 0.301 local terms energy: -58.167126 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 2.577 (S_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: 92 Temperature: 1.285714 Total energy: -123.424071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.424071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.253715 (E_RNA) where: Base-Base interactions energy: -80.350 where: short stacking energy: -28.453 Base-Backbone interact. energy: -0.713 local terms energy: -48.533616 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -128.766033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.766033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.168418 (E_RNA) where: Base-Base interactions energy: -77.927 where: short stacking energy: -31.989 Base-Backbone interact. energy: -0.193 local terms energy: -58.417189 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -12.004 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 7.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -241.815661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.815661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.121289 (E_RNA) where: Base-Base interactions energy: -161.774 where: short stacking energy: -74.876 Base-Backbone interact. energy: -0.034 local terms energy: -80.312565 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -23.342 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -196.524875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.524875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.168245 (E_RNA) where: Base-Base interactions energy: -127.931 where: short stacking energy: -55.188 Base-Backbone interact. energy: -0.288 local terms energy: -72.949728 where: bonds (distance) C4'-P energy: -9.442 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -202.698563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.698563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.198600 (E_RNA) where: Base-Base interactions energy: -128.746 where: short stacking energy: -43.143 Base-Backbone interact. energy: -2.946 local terms energy: -71.506755 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -13.188 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -192.446041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.446041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.836011 (E_RNA) where: Base-Base interactions energy: -121.166 where: short stacking energy: -36.990 Base-Backbone interact. energy: -2.325 local terms energy: -70.019125 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -175.216378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.216378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.927017 (E_RNA) where: Base-Base interactions energy: -119.407 where: short stacking energy: -53.630 Base-Backbone interact. energy: -0.365 local terms energy: -57.155081 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -11.905 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -10.981 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -144.881764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.881764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.977397 (E_RNA) where: Base-Base interactions energy: -92.624 where: short stacking energy: -20.957 Base-Backbone interact. energy: 0.242 local terms energy: -56.595154 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -3.726 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -161.386014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.386014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.131229 (E_RNA) where: Base-Base interactions energy: -105.170 where: short stacking energy: -40.509 Base-Backbone interact. energy: -0.745 local terms energy: -60.215919 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -113.827910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.827910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.300965 (E_RNA) where: Base-Base interactions energy: -71.184 where: short stacking energy: -26.359 Base-Backbone interact. energy: -0.292 local terms energy: -49.272898 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -12.146 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -240.450529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.450529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.603805 (E_RNA) where: Base-Base interactions energy: -154.536 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.002 local terms energy: -86.095215 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -21.506 Dist. restrs. and SS energy: 0.153 (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: 94 Temperature: 0.964286 Total energy: -200.730106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.730106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.355145 (E_RNA) where: Base-Base interactions energy: -129.435 where: short stacking energy: -55.882 Base-Backbone interact. energy: -0.405 local terms energy: -73.515644 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -197.528594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.528594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.968820 (E_RNA) where: Base-Base interactions energy: -129.377 where: short stacking energy: -48.041 Base-Backbone interact. energy: -0.930 local terms energy: -69.474592 where: bonds (distance) C4'-P energy: -10.325 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -194.507924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.507924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.925292 (E_RNA) where: Base-Base interactions energy: -119.282 where: short stacking energy: -41.085 Base-Backbone interact. energy: -2.644 local terms energy: -72.998882 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -188.591395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.591395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.137054 (E_RNA) where: Base-Base interactions energy: -115.702 where: short stacking energy: -49.055 Base-Backbone interact. energy: -0.065 local terms energy: -75.369339 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -13.564 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -145.403336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.403336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.452242 (E_RNA) where: Base-Base interactions energy: -90.242 where: short stacking energy: -28.813 Base-Backbone interact. energy: -1.102 local terms energy: -57.108545 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -169.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.290362 (E_RNA) where: Base-Base interactions energy: -110.969 where: short stacking energy: -45.423 Base-Backbone interact. energy: -0.171 local terms energy: -64.150186 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -97.618357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.618357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.404416 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -19.382 Base-Backbone interact. energy: -0.891 local terms energy: -61.196828 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -2.003 Dist. restrs. and SS energy: 9.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -237.675725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.675725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.846226 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -64.173 Base-Backbone interact. energy: -0.101 local terms energy: -80.806987 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.171 (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: 2 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -206.681121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.681121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.021338 (E_RNA) where: Base-Base interactions energy: -135.079 where: short stacking energy: -44.198 Base-Backbone interact. energy: 0.408 local terms energy: -73.999474 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.340 (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: 95 Temperature: 1.028571 Total energy: -189.584205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.584205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.629642 (E_RNA) where: Base-Base interactions energy: -126.640 where: short stacking energy: -56.573 Base-Backbone interact. energy: -0.488 local terms energy: -63.529066 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 1.045 (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: 1 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -188.565191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.565191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.431049 (E_RNA) where: Base-Base interactions energy: -126.262 where: short stacking energy: -42.616 Base-Backbone interact. energy: -1.967 local terms energy: -63.201990 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -11.115 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -190.998691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.998691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.285440 (E_RNA) where: Base-Base interactions energy: -121.476 where: short stacking energy: -46.908 Base-Backbone interact. energy: -0.092 local terms energy: -69.717294 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -169.254232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.254232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.417296 (E_RNA) where: Base-Base interactions energy: -119.523 where: short stacking energy: -48.495 Base-Backbone interact. energy: -0.148 local terms energy: -54.746712 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -7.006 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -10.271 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: 7, replica: 4 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -145.586440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.586440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.468439 (E_RNA) where: Base-Base interactions energy: -99.543 where: short stacking energy: -41.999 Base-Backbone interact. energy: -0.598 local terms energy: -48.327140 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -5.295 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -7.264 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -106.572816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.572816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.491060 (E_RNA) where: Base-Base interactions energy: -66.318 where: short stacking energy: -22.406 Base-Backbone interact. energy: -0.459 local terms energy: -47.713694 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -2.911 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -240.846794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.846794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.002333 (E_RNA) where: Base-Base interactions energy: -153.416 where: short stacking energy: -70.139 Base-Backbone interact. energy: -0.115 local terms energy: -87.471507 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -23.443 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: 2 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -209.674685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.674685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.020109 (E_RNA) where: Base-Base interactions energy: -142.315 where: short stacking energy: -51.714 Base-Backbone interact. energy: 1.251 local terms energy: -70.261430 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -9.195 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -204.140657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.140657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.340501 (E_RNA) where: Base-Base interactions energy: -135.968 where: short stacking energy: -52.439 Base-Backbone interact. energy: 1.483 local terms energy: -69.855103 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -16.674 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -203.952269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.952269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.864438 (E_RNA) where: Base-Base interactions energy: -135.314 where: short stacking energy: -54.501 Base-Backbone interact. energy: -1.039 local terms energy: -69.238702 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -14.404 Dist. restrs. and SS energy: 0.912 (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: 7 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -188.904537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.904537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.276824 (E_RNA) where: Base-Base interactions energy: -116.150 where: short stacking energy: -45.662 Base-Backbone interact. energy: 2.774 local terms energy: -77.900675 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -153.607371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.607371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.880908 (E_RNA) where: Base-Base interactions energy: -97.497 where: short stacking energy: -34.433 Base-Backbone interact. energy: -0.138 local terms energy: -59.245866 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -138.808163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.808163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.301670 (E_RNA) where: Base-Base interactions energy: -88.986 where: short stacking energy: -38.250 Base-Backbone interact. energy: -0.735 local terms energy: -56.580570 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -96.797517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.797517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.756106 (E_RNA) where: Base-Base interactions energy: -55.371 where: short stacking energy: -23.236 Base-Backbone interact. energy: 0.243 local terms energy: -49.628203 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: 1.435 Dist. restrs. and SS energy: 7.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -247.453452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.453452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.915069 (E_RNA) where: Base-Base interactions energy: -159.338 where: short stacking energy: -68.970 Base-Backbone interact. energy: -0.009 local terms energy: -88.864279 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -192.181880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.181880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.361153 (E_RNA) where: Base-Base interactions energy: -128.827 where: short stacking energy: -50.965 Base-Backbone interact. energy: 0.785 local terms energy: -64.319996 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -13.553 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: 2 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -210.694067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.694067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.877669 (E_RNA) where: Base-Base interactions energy: -132.938 where: short stacking energy: -48.580 Base-Backbone interact. energy: -0.789 local terms energy: -77.460896 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -14.127 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -202.072431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.072431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.765797 (E_RNA) where: Base-Base interactions energy: -137.117 where: short stacking energy: -51.346 Base-Backbone interact. energy: 3.242 local terms energy: -68.890574 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -188.082174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.082174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.575496 (E_RNA) where: Base-Base interactions energy: -118.245 where: short stacking energy: -47.549 Base-Backbone interact. energy: 0.468 local terms energy: -72.629664 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -10.851 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -143.420561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.420561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.033904 (E_RNA) where: Base-Base interactions energy: -98.170 where: short stacking energy: -35.863 Base-Backbone interact. energy: 0.095 local terms energy: -49.958663 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -3.471 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 4.613 (S_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: 97 Temperature: 1.285714 Total energy: -145.614803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.614803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.160864 (E_RNA) where: Base-Base interactions energy: -92.278 where: short stacking energy: -39.435 Base-Backbone interact. energy: -0.325 local terms energy: -58.558141 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -98.106588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.106588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.641372 (E_RNA) where: Base-Base interactions energy: -56.299 where: short stacking energy: -15.352 Base-Backbone interact. energy: 0.929 local terms energy: -51.271279 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: 1.928 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -243.317019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.317019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.783912 (E_RNA) where: Base-Base interactions energy: -156.291 where: short stacking energy: -68.323 Base-Backbone interact. energy: -0.048 local terms energy: -87.444941 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -191.024502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.024502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.943788 (E_RNA) where: Base-Base interactions energy: -120.489 where: short stacking energy: -43.115 Base-Backbone interact. energy: -0.413 local terms energy: -71.042275 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -7.605 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -208.629535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.629535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.724211 (E_RNA) where: Base-Base interactions energy: -141.889 where: short stacking energy: -47.614 Base-Backbone interact. energy: -1.406 local terms energy: -65.429509 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -9.142 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -13.206 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -203.042223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.042223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.365568 (E_RNA) where: Base-Base interactions energy: -138.747 where: short stacking energy: -61.008 Base-Backbone interact. energy: -0.775 local terms energy: -63.843067 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -18.465 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: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -156.413654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.413654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.025958 (E_RNA) where: Base-Base interactions energy: -103.043 where: short stacking energy: -31.667 Base-Backbone interact. energy: -0.795 local terms energy: -56.187744 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -178.413283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.413283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.974513 (E_RNA) where: Base-Base interactions energy: -113.841 where: short stacking energy: -53.117 Base-Backbone interact. energy: -1.014 local terms energy: -66.536011 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -12.526 Dist. restrs. and SS energy: 2.561 (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: 3 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -148.588886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.588886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.636297 (E_RNA) where: Base-Base interactions energy: -101.810 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.196 local terms energy: -52.630408 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -10.919 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -64.865710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.865710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.991591 (E_RNA) where: Base-Base interactions energy: -32.266 where: short stacking energy: -14.596 Base-Backbone interact. energy: 0.527 local terms energy: -46.251862 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: 2.927 Dist. restrs. and SS energy: 13.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -230.822294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.822294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.380561 (E_RNA) where: Base-Base interactions energy: -149.059 where: short stacking energy: -73.947 Base-Backbone interact. energy: -0.011 local terms energy: -82.310701 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -20.599 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: 2 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -217.286370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.286370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.628726 (E_RNA) where: Base-Base interactions energy: -141.868 where: short stacking energy: -47.206 Base-Backbone interact. energy: 0.126 local terms energy: -75.887366 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -188.502688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.502688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.630058 (E_RNA) where: Base-Base interactions energy: -120.756 where: short stacking energy: -39.052 Base-Backbone interact. energy: -0.936 local terms energy: -66.937627 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -210.847682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.847682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.113697 (E_RNA) where: Base-Base interactions energy: -138.812 where: short stacking energy: -55.764 Base-Backbone interact. energy: -0.859 local terms energy: -71.442391 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -176.122387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.122387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.868560 (E_RNA) where: Base-Base interactions energy: -115.360 where: short stacking energy: -58.493 Base-Backbone interact. energy: 0.079 local terms energy: -65.587371 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -6.036 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -179.745674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.745674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.984603 (E_RNA) where: Base-Base interactions energy: -126.650 where: short stacking energy: -50.272 Base-Backbone interact. energy: -0.419 local terms energy: -53.915026 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -2.799 tors. eta vs tors. theta energy: -9.815 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -157.576198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.576198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.645978 (E_RNA) where: Base-Base interactions energy: -103.039 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.061 local terms energy: -57.546271 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -68.456140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.456140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.047871 (E_RNA) where: Base-Base interactions energy: -40.165 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.207 local terms energy: -50.675424 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 22.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -226.895319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.895319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.117025 (E_RNA) where: Base-Base interactions energy: -153.169 where: short stacking energy: -62.635 Base-Backbone interact. energy: -0.005 local terms energy: -73.942897 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -210.337150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.337150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.323264 (E_RNA) where: Base-Base interactions energy: -140.060 where: short stacking energy: -61.774 Base-Backbone interact. energy: -1.250 local terms energy: -70.013497 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.986 (S_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: 100 Temperature: 1.028571 Total energy: -202.650258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.650258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.837538 (E_RNA) where: Base-Base interactions energy: -132.761 where: short stacking energy: -52.180 Base-Backbone interact. energy: -1.499 local terms energy: -68.577641 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -11.259 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -14.393 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: 1 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -173.037682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.037682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.440617 (E_RNA) where: Base-Base interactions energy: -106.793 where: short stacking energy: -39.800 Base-Backbone interact. energy: -1.037 local terms energy: -67.610534 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -170.968732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.968732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.395549 (E_RNA) where: Base-Base interactions energy: -111.248 where: short stacking energy: -61.207 Base-Backbone interact. energy: -0.644 local terms energy: -65.503226 where: bonds (distance) C4'-P energy: -2.139 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 6.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -190.683916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.683916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.241778 (E_RNA) where: Base-Base interactions energy: -126.829 where: short stacking energy: -48.893 Base-Backbone interact. energy: -1.194 local terms energy: -64.218521 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -146.489613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.489613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.998146 (E_RNA) where: Base-Base interactions energy: -102.641 where: short stacking energy: -27.415 Base-Backbone interact. energy: -0.150 local terms energy: -48.206834 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -11.056 flat angles C4'-P-C4' energy: -3.795 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -9.710 Dist. restrs. and SS energy: 4.509 (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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -49.885176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.885176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.637587 (E_RNA) where: Base-Base interactions energy: -28.829 where: short stacking energy: -16.555 Base-Backbone interact. energy: 1.778 local terms energy: -43.585842 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -10.834 flat angles P-C4'-P energy: -3.263 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 20.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -227.677403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.677403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.736804 (E_RNA) where: Base-Base interactions energy: -147.510 where: short stacking energy: -66.293 Base-Backbone interact. energy: -0.162 local terms energy: -80.064797 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -16.932 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -218.387136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.387136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.730214 (E_RNA) where: Base-Base interactions energy: -141.884 where: short stacking energy: -60.416 Base-Backbone interact. energy: -0.676 local terms energy: -77.170082 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -17.088 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -211.539207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.539207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.683885 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -53.685 Base-Backbone interact. energy: 0.016 local terms energy: -70.479769 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -190.389877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.389877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.769296 (E_RNA) where: Base-Base interactions energy: -117.904 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.676 local terms energy: -75.190247 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -160.548001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.548001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.348746 (E_RNA) where: Base-Base interactions energy: -106.264 where: short stacking energy: -38.471 Base-Backbone interact. energy: -1.025 local terms energy: -58.059523 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -137.088843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.088843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.469909 (E_RNA) where: Base-Base interactions energy: -98.483 where: short stacking energy: -29.033 Base-Backbone interact. energy: -0.105 local terms energy: -43.882569 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -5.856 flat angles P-C4'-P energy: -2.627 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -178.870990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.870990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.294057 (E_RNA) where: Base-Base interactions energy: -119.132 where: short stacking energy: -50.463 Base-Backbone interact. energy: -1.206 local terms energy: -61.956065 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -57.442979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.442979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.902018 (E_RNA) where: Base-Base interactions energy: -32.222 where: short stacking energy: -5.880 Base-Backbone interact. energy: -0.716 local terms energy: -42.053280 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: 8.173 Dist. restrs. and SS energy: 17.459 (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: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -234.688858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.688858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.810867 (E_RNA) where: Base-Base interactions energy: -153.853 where: short stacking energy: -71.950 Base-Backbone interact. energy: -0.144 local terms energy: -80.814372 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -210.772200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.772200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.845624 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -49.731 Base-Backbone interact. energy: -1.014 local terms energy: -75.607354 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -211.660455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.660455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.916319 (E_RNA) where: Base-Base interactions energy: -144.765 where: short stacking energy: -60.554 Base-Backbone interact. energy: -1.354 local terms energy: -65.873765 where: bonds (distance) C4'-P energy: -9.176 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -183.411999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.411999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.908253 (E_RNA) where: Base-Base interactions energy: -122.044 where: short stacking energy: -52.939 Base-Backbone interact. energy: 1.346 local terms energy: -66.209926 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -165.987378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.987378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.314929 (E_RNA) where: Base-Base interactions energy: -122.224 where: short stacking energy: -42.229 Base-Backbone interact. energy: 0.119 local terms energy: -49.956713 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 5.328 (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: 3 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -166.218806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.218806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.626907 (E_RNA) where: Base-Base interactions energy: -111.060 where: short stacking energy: -40.102 Base-Backbone interact. energy: -0.104 local terms energy: -61.462724 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 6.408 (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: 6 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -173.133254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.133254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.419287 (E_RNA) where: Base-Base interactions energy: -115.571 where: short stacking energy: -41.984 Base-Backbone interact. energy: 1.110 local terms energy: -60.958226 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 2.286 (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: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -64.479518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.479518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.565100 (E_RNA) where: Base-Base interactions energy: -27.176 where: short stacking energy: -13.106 Base-Backbone interact. energy: -0.734 local terms energy: -52.655275 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: 1.025 Dist. restrs. and SS energy: 16.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -234.357949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.357949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.452085 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -64.412 Base-Backbone interact. energy: -0.200 local terms energy: -83.560599 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -223.862106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.862106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.022939 (E_RNA) where: Base-Base interactions energy: -147.914 where: short stacking energy: -56.379 Base-Backbone interact. energy: -0.178 local terms energy: -75.930357 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -214.174598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.174598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.003543 (E_RNA) where: Base-Base interactions energy: -137.468 where: short stacking energy: -52.654 Base-Backbone interact. energy: -0.603 local terms energy: -76.932429 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -15.040 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -192.110202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.110202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.479584 (E_RNA) where: Base-Base interactions energy: -124.880 where: short stacking energy: -53.523 Base-Backbone interact. energy: -0.361 local terms energy: -72.239139 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -161.587465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.587465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.481525 (E_RNA) where: Base-Base interactions energy: -111.855 where: short stacking energy: -39.984 Base-Backbone interact. energy: -1.395 local terms energy: -53.231353 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -0.440 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 4.894 (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: 103 Temperature: 1.221429 Total energy: -177.115850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.115850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.889130 (E_RNA) where: Base-Base interactions energy: -125.847 where: short stacking energy: -54.004 Base-Backbone interact. energy: -0.788 local terms energy: -53.677526 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 2.773 (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: 3 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -148.418232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.418232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.528619 (E_RNA) where: Base-Base interactions energy: -103.220 where: short stacking energy: -30.601 Base-Backbone interact. energy: 1.638 local terms energy: -51.947098 where: bonds (distance) C4'-P energy: -12.444 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -1.780 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -91.621427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.621427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.509663 (E_RNA) where: Base-Base interactions energy: -47.430 where: short stacking energy: -21.227 Base-Backbone interact. energy: -0.806 local terms energy: -57.273319 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -2.202 Dist. restrs. and SS energy: 13.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -231.368846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.368846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.815344 (E_RNA) where: Base-Base interactions energy: -154.943 where: short stacking energy: -65.463 Base-Backbone interact. energy: 0.462 local terms energy: -78.117675 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -229.199711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.199711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.617161 (E_RNA) where: Base-Base interactions energy: -147.185 where: short stacking energy: -65.323 Base-Backbone interact. energy: -0.009 local terms energy: -82.422671 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -20.036 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: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -212.752298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.752298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.958717 (E_RNA) where: Base-Base interactions energy: -143.770 where: short stacking energy: -58.214 Base-Backbone interact. energy: -1.326 local terms energy: -67.862871 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -179.871302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.871302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.847988 (E_RNA) where: Base-Base interactions energy: -116.507 where: short stacking energy: -51.992 Base-Backbone interact. energy: -0.345 local terms energy: -67.996143 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -164.556189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.556189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.186257 (E_RNA) where: Base-Base interactions energy: -111.251 where: short stacking energy: -41.015 Base-Backbone interact. energy: 1.512 local terms energy: -58.446538 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -130.245503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.245503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.743078 (E_RNA) where: Base-Base interactions energy: -91.596 where: short stacking energy: -23.119 Base-Backbone interact. energy: -0.600 local terms energy: -41.641188 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: 2.338 tors. eta vs tors. theta energy: -3.213 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -148.257811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.257811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.457843 (E_RNA) where: Base-Base interactions energy: -98.625 where: short stacking energy: -42.394 Base-Backbone interact. energy: 0.234 local terms energy: -56.066929 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -103.854575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.854575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.920289 (E_RNA) where: Base-Base interactions energy: -61.915 where: short stacking energy: -35.488 Base-Backbone interact. energy: -0.509 local terms energy: -55.496040 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -11.659 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 14.066 (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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -221.811116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.811116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.995320 (E_RNA) where: Base-Base interactions energy: -148.992 where: short stacking energy: -59.213 Base-Backbone interact. energy: 1.878 local terms energy: -75.121449 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -214.266023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.266023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.956552 (E_RNA) where: Base-Base interactions energy: -136.964 where: short stacking energy: -48.903 Base-Backbone interact. energy: -1.386 local terms energy: -76.605858 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -220.004711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.351028 (E_RNA) where: Base-Base interactions energy: -153.782 where: short stacking energy: -67.765 Base-Backbone interact. energy: -0.209 local terms energy: -66.530330 where: bonds (distance) C4'-P energy: -10.257 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -163.436342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.436342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.914943 (E_RNA) where: Base-Base interactions energy: -107.468 where: short stacking energy: -36.706 Base-Backbone interact. energy: -1.196 local terms energy: -59.790733 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -6.668 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -146.435612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.435612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.922185 (E_RNA) where: Base-Base interactions energy: -92.763 where: short stacking energy: -32.063 Base-Backbone interact. energy: -0.779 local terms energy: -60.380083 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -153.393278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.393278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.955255 (E_RNA) where: Base-Base interactions energy: -99.423 where: short stacking energy: -38.562 Base-Backbone interact. energy: -0.875 local terms energy: -57.658141 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 4.562 (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: 6 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -150.895257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.895257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.044413 (E_RNA) where: Base-Base interactions energy: -99.915 where: short stacking energy: -33.263 Base-Backbone interact. energy: -0.639 local terms energy: -54.234347 where: bonds (distance) C4'-P energy: -8.011 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.744 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -108.655481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.655481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.573786 (E_RNA) where: Base-Base interactions energy: -71.609 where: short stacking energy: -33.939 Base-Backbone interact. energy: -0.573 local terms energy: -49.391929 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -220.773683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.773683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.858509 (E_RNA) where: Base-Base interactions energy: -139.622 where: short stacking energy: -59.325 Base-Backbone interact. energy: -0.599 local terms energy: -80.636645 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -15.933 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: 2 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -215.005922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.005922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.545786 (E_RNA) where: Base-Base interactions energy: -139.254 where: short stacking energy: -52.904 Base-Backbone interact. energy: -1.220 local terms energy: -75.071581 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -16.921 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: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -226.801377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.801377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.016881 (E_RNA) where: Base-Base interactions energy: -152.092 where: short stacking energy: -68.560 Base-Backbone interact. energy: -0.123 local terms energy: -75.801140 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 1.216 (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: 106 Temperature: 1.092857 Total energy: -168.937625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.937625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.758676 (E_RNA) where: Base-Base interactions energy: -109.742 where: short stacking energy: -46.670 Base-Backbone interact. energy: -0.482 local terms energy: -60.126304 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -5.378 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -177.422839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.422839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.600832 (E_RNA) where: Base-Base interactions energy: -122.181 where: short stacking energy: -46.271 Base-Backbone interact. energy: -0.437 local terms energy: -58.982308 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -7.291 Dist. restrs. and SS energy: 4.178 (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: 106 Temperature: 1.221429 Total energy: -176.735111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.735111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.481715 (E_RNA) where: Base-Base interactions energy: -108.863 where: short stacking energy: -43.312 Base-Backbone interact. energy: 0.177 local terms energy: -71.795305 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -11.022 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -153.553557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.553557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.931911 (E_RNA) where: Base-Base interactions energy: -94.282 where: short stacking energy: -34.492 Base-Backbone interact. energy: -1.401 local terms energy: -59.248874 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -8.828 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: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -118.716617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.716617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.209334 (E_RNA) where: Base-Base interactions energy: -74.727 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.567 local terms energy: -50.915541 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -0.642 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: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -220.366346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.366346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.674230 (E_RNA) where: Base-Base interactions energy: -146.773 where: short stacking energy: -56.550 Base-Backbone interact. energy: 0.105 local terms energy: -74.006197 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -238.188156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.188156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.309213 (E_RNA) where: Base-Base interactions energy: -155.039 where: short stacking energy: -70.040 Base-Backbone interact. energy: -0.001 local terms energy: -83.268907 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -198.476309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.476309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.634116 (E_RNA) where: Base-Base interactions energy: -128.775 where: short stacking energy: -37.790 Base-Backbone interact. energy: -1.743 local terms energy: -68.116799 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -188.800649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.800649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.659706 (E_RNA) where: Base-Base interactions energy: -118.963 where: short stacking energy: -46.651 Base-Backbone interact. energy: -0.059 local terms energy: -70.638065 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -10.894 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: 1 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -171.218004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.218004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.625618 (E_RNA) where: Base-Base interactions energy: -113.309 where: short stacking energy: -43.625 Base-Backbone interact. energy: -0.669 local terms energy: -62.019526 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -167.684604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.684604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.722194 (E_RNA) where: Base-Base interactions energy: -122.102 where: short stacking energy: -49.341 Base-Backbone interact. energy: -0.290 local terms energy: -46.689283 where: bonds (distance) C4'-P energy: -7.706 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -147.266272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.266272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.685233 (E_RNA) where: Base-Base interactions energy: -91.872 where: short stacking energy: -31.346 Base-Backbone interact. energy: 2.398 local terms energy: -62.211055 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -119.676929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.676929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.130692 (E_RNA) where: Base-Base interactions energy: -64.396 where: short stacking energy: -27.253 Base-Backbone interact. energy: -1.467 local terms energy: -65.267861 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 11.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -234.119832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.119832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.404375 (E_RNA) where: Base-Base interactions energy: -150.184 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.154 local terms energy: -84.066419 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -20.844 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: 7 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -212.499346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.499346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.740318 (E_RNA) where: Base-Base interactions energy: -147.491 where: short stacking energy: -58.101 Base-Backbone interact. energy: -0.467 local terms energy: -64.782231 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -184.743178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.743178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.247668 (E_RNA) where: Base-Base interactions energy: -113.128 where: short stacking energy: -44.089 Base-Backbone interact. energy: -0.080 local terms energy: -75.039680 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -12.756 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -189.721263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.721263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.405923 (E_RNA) where: Base-Base interactions energy: -130.707 where: short stacking energy: -46.558 Base-Backbone interact. energy: -0.337 local terms energy: -59.779264 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -11.370 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -200.884585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.884585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.345706 (E_RNA) where: Base-Base interactions energy: -136.449 where: short stacking energy: -56.625 Base-Backbone interact. energy: -1.087 local terms energy: -63.810489 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -8.087 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -175.966044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.966044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.564744 (E_RNA) where: Base-Base interactions energy: -111.648 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.798 local terms energy: -64.664279 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -131.937406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.937406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.676354 (E_RNA) where: Base-Base interactions energy: -82.714 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.761 local terms energy: -53.190251 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -140.582417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.582417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.584225 (E_RNA) where: Base-Base interactions energy: -87.244 where: short stacking energy: -28.867 Base-Backbone interact. energy: -0.649 local terms energy: -56.691187 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -237.876578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.876578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.157733 (E_RNA) where: Base-Base interactions energy: -155.386 where: short stacking energy: -72.553 Base-Backbone interact. energy: -0.101 local terms energy: -82.670607 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -216.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.826746 (E_RNA) where: Base-Base interactions energy: -144.125 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.487 local terms energy: -72.214629 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -13.810 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -187.755745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.755745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.297062 (E_RNA) where: Base-Base interactions energy: -118.668 where: short stacking energy: -48.400 Base-Backbone interact. energy: -0.126 local terms energy: -72.503599 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -14.618 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: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -195.022359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.022359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.026500 (E_RNA) where: Base-Base interactions energy: -119.068 where: short stacking energy: -49.210 Base-Backbone interact. energy: -0.277 local terms energy: -77.681260 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -11.491 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -210.332921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.332921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.641484 (E_RNA) where: Base-Base interactions energy: -135.133 where: short stacking energy: -53.270 Base-Backbone interact. energy: -2.028 local terms energy: -73.479958 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -168.534320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.534320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.488276 (E_RNA) where: Base-Base interactions energy: -110.016 where: short stacking energy: -51.304 Base-Backbone interact. energy: -0.557 local terms energy: -63.230035 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -142.797826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.797826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.291627 (E_RNA) where: Base-Base interactions energy: -90.230 where: short stacking energy: -41.247 Base-Backbone interact. energy: -1.353 local terms energy: -53.708163 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -13.293 flat angles C4'-P-C4' energy: -9.320 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -10.064 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: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -116.756054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.756054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.323564 (E_RNA) where: Base-Base interactions energy: -70.897 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.483 local terms energy: -56.943099 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -241.753759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.753759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.922516 (E_RNA) where: Base-Base interactions energy: -161.346 where: short stacking energy: -70.768 Base-Backbone interact. energy: -0.051 local terms energy: -80.526206 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -19.702 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: 7 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -210.517296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.517296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.616583 (E_RNA) where: Base-Base interactions energy: -137.154 where: short stacking energy: -56.366 Base-Backbone interact. energy: 0.021 local terms energy: -73.483833 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -185.865136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.865136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.081847 (E_RNA) where: Base-Base interactions energy: -128.913 where: short stacking energy: -43.644 Base-Backbone interact. energy: -1.017 local terms energy: -60.146118 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -8.877 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -179.187514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.187514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.836075 (E_RNA) where: Base-Base interactions energy: -109.801 where: short stacking energy: -38.915 Base-Backbone interact. energy: -0.134 local terms energy: -71.900984 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -178.983075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.983075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.450597 (E_RNA) where: Base-Base interactions energy: -114.900 where: short stacking energy: -52.470 Base-Backbone interact. energy: -0.606 local terms energy: -67.451124 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -182.037423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.037423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.819682 (E_RNA) where: Base-Base interactions energy: -119.609 where: short stacking energy: -45.799 Base-Backbone interact. energy: -1.099 local terms energy: -62.112107 where: bonds (distance) C4'-P energy: -7.996 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -163.468979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.468979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.496330 (E_RNA) where: Base-Base interactions energy: -103.649 where: short stacking energy: -42.119 Base-Backbone interact. energy: -1.357 local terms energy: -60.490745 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -11.439 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: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -91.853157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.853157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.240466 (E_RNA) where: Base-Base interactions energy: -69.512 where: short stacking energy: -30.263 Base-Backbone interact. energy: 1.309 local terms energy: -37.037600 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -12.583 flat angles C4'-P-C4' energy: -5.039 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: 1.229 Dist. restrs. and SS energy: 13.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -232.267079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.267079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.786222 (E_RNA) where: Base-Base interactions energy: -151.156 where: short stacking energy: -69.787 Base-Backbone interact. energy: -0.908 local terms energy: -80.721836 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -20.239 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: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -214.304900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.304900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.494151 (E_RNA) where: Base-Base interactions energy: -143.750 where: short stacking energy: -50.238 Base-Backbone interact. energy: -0.642 local terms energy: -70.102344 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -174.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.660681 (E_RNA) where: Base-Base interactions energy: -114.606 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.775 local terms energy: -60.280187 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.773 (S_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: 111 Temperature: 1.092857 Total energy: -188.518294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.518294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.486649 (E_RNA) where: Base-Base interactions energy: -119.089 where: short stacking energy: -45.203 Base-Backbone interact. energy: -0.082 local terms energy: -71.315124 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -181.018675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.018675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.976005 (E_RNA) where: Base-Base interactions energy: -118.455 where: short stacking energy: -51.710 Base-Backbone interact. energy: -0.760 local terms energy: -64.760845 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -11.990 Dist. restrs. and SS energy: 2.957 (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: 1 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -151.573679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.573679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.396908 (E_RNA) where: Base-Base interactions energy: -104.885 where: short stacking energy: -40.347 Base-Backbone interact. energy: -0.380 local terms energy: -52.016280 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -160.045806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.045806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.157688 (E_RNA) where: Base-Base interactions energy: -103.157 where: short stacking energy: -40.264 Base-Backbone interact. energy: 0.395 local terms energy: -60.395721 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -89.379437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.379437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.451759 (E_RNA) where: Base-Base interactions energy: -53.770 where: short stacking energy: -16.395 Base-Backbone interact. energy: -0.174 local terms energy: -44.777542 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -236.284996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.284996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.427723 (E_RNA) where: Base-Base interactions energy: -153.490 where: short stacking energy: -60.681 Base-Backbone interact. energy: -0.363 local terms energy: -82.575395 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -210.512573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.512573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.634609 (E_RNA) where: Base-Base interactions energy: -134.322 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.790 local terms energy: -75.522210 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -9.799 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: 3 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -170.566269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.566269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.532241 (E_RNA) where: Base-Base interactions energy: -112.652 where: short stacking energy: -51.612 Base-Backbone interact. energy: 1.627 local terms energy: -67.507089 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 7.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -175.686873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.686873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.618988 (E_RNA) where: Base-Base interactions energy: -114.102 where: short stacking energy: -41.043 Base-Backbone interact. energy: -0.692 local terms energy: -62.959994 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -163.401405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.401405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.723199 (E_RNA) where: Base-Base interactions energy: -111.670 where: short stacking energy: -39.526 Base-Backbone interact. energy: -0.874 local terms energy: -53.477458 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -172.068761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.068761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.139336 (E_RNA) where: Base-Base interactions energy: -106.593 where: short stacking energy: -49.099 Base-Backbone interact. energy: 0.502 local terms energy: -69.409062 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -10.465 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -159.415490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.415490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.630237 (E_RNA) where: Base-Base interactions energy: -100.139 where: short stacking energy: -38.005 Base-Backbone interact. energy: -2.074 local terms energy: -60.246923 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -102.797765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.797765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.370200 (E_RNA) where: Base-Base interactions energy: -70.822 where: short stacking energy: -26.846 Base-Backbone interact. energy: 0.664 local terms energy: -46.965037 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -4.010 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -231.695610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.695610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.888405 (E_RNA) where: Base-Base interactions energy: -148.166 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.356 local terms energy: -83.366154 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -20.131 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -212.193412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.193412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.383583 (E_RNA) where: Base-Base interactions energy: -136.970 where: short stacking energy: -51.702 Base-Backbone interact. energy: -0.037 local terms energy: -76.353842 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -179.505651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.505651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.567153 (E_RNA) where: Base-Base interactions energy: -115.197 where: short stacking energy: -50.188 Base-Backbone interact. energy: -1.321 local terms energy: -72.048672 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -179.273934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.273934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.868863 (E_RNA) where: Base-Base interactions energy: -121.314 where: short stacking energy: -38.317 Base-Backbone interact. energy: -0.936 local terms energy: -62.203146 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -9.813 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.585 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -172.431515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.431515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.286720 (E_RNA) where: Base-Base interactions energy: -114.859 where: short stacking energy: -42.500 Base-Backbone interact. energy: -1.026 local terms energy: -58.638870 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -166.810801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.810801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.467369 (E_RNA) where: Base-Base interactions energy: -115.524 where: short stacking energy: -38.892 Base-Backbone interact. energy: -0.383 local terms energy: -53.560319 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -12.462 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -5.186 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: 2 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -181.754826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.754826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.414344 (E_RNA) where: Base-Base interactions energy: -119.303 where: short stacking energy: -37.795 Base-Backbone interact. energy: -1.524 local terms energy: -61.587550 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -8.376 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -105.644399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.644399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.137566 (E_RNA) where: Base-Base interactions energy: -66.768 where: short stacking energy: -12.393 Base-Backbone interact. energy: -0.007 local terms energy: -48.362065 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -213.797820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.797820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.895015 (E_RNA) where: Base-Base interactions energy: -136.971 where: short stacking energy: -54.858 Base-Backbone interact. energy: -0.825 local terms energy: -76.098293 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -225.952440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.952440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.189712 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -61.435 Base-Backbone interact. energy: -0.018 local terms energy: -78.196562 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -18.730 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -183.379261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.379261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.651026 (E_RNA) where: Base-Base interactions energy: -115.499 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.818 local terms energy: -68.749883 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -165.543712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.543712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.164974 (E_RNA) where: Base-Base interactions energy: -104.187 where: short stacking energy: -46.689 Base-Backbone interact. energy: -0.126 local terms energy: -66.852169 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -185.036114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.036114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.981979 (E_RNA) where: Base-Base interactions energy: -124.534 where: short stacking energy: -47.471 Base-Backbone interact. energy: -1.037 local terms energy: -62.261940 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -5.992 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -134.424011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.424011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.822302 (E_RNA) where: Base-Base interactions energy: -80.360 where: short stacking energy: -34.796 Base-Backbone interact. energy: 0.277 local terms energy: -63.807599 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -169.536435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.536435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.370082 (E_RNA) where: Base-Base interactions energy: -105.217 where: short stacking energy: -34.597 Base-Backbone interact. energy: -0.605 local terms energy: -65.548731 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 1.834 (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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -110.028190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.028190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.242717 (E_RNA) where: Base-Base interactions energy: -65.512 where: short stacking energy: -28.061 Base-Backbone interact. energy: 0.425 local terms energy: -57.156082 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 12.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -212.987795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.987795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.630313 (E_RNA) where: Base-Base interactions energy: -139.564 where: short stacking energy: -55.623 Base-Backbone interact. energy: -0.550 local terms energy: -73.799657 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -14.516 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -229.170138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.170138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.253630 (E_RNA) where: Base-Base interactions energy: -153.835 where: short stacking energy: -63.993 Base-Backbone interact. energy: 3.541 local terms energy: -78.959777 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -199.150802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.150802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.721379 (E_RNA) where: Base-Base interactions energy: -125.532 where: short stacking energy: -52.771 Base-Backbone interact. energy: -0.742 local terms energy: -74.464062 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -186.126674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.126674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.501330 (E_RNA) where: Base-Base interactions energy: -123.055 where: short stacking energy: -52.657 Base-Backbone interact. energy: -0.907 local terms energy: -67.539029 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 5.375 (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: 115 Temperature: 1.157143 Total energy: -187.758996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.758996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.254811 (E_RNA) where: Base-Base interactions energy: -125.956 where: short stacking energy: -39.095 Base-Backbone interact. energy: 1.618 local terms energy: -63.916901 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -6.874 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -163.167595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.167595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.017771 (E_RNA) where: Base-Base interactions energy: -105.534 where: short stacking energy: -32.877 Base-Backbone interact. energy: -0.506 local terms energy: -58.978174 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -1.307 tors. eta vs tors. theta energy: -9.227 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -130.412938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.412938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.900114 (E_RNA) where: Base-Base interactions energy: -79.020 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.119 local terms energy: -56.761305 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 5.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -141.979298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.979298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.426944 (E_RNA) where: Base-Base interactions energy: -94.603 where: short stacking energy: -34.435 Base-Backbone interact. energy: -0.093 local terms energy: -54.804092 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 7.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -231.578858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.578858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.176215 (E_RNA) where: Base-Base interactions energy: -151.480 where: short stacking energy: -67.551 Base-Backbone interact. energy: -0.186 local terms energy: -80.916552 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -202.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.827020 (E_RNA) where: Base-Base interactions energy: -131.446 where: short stacking energy: -54.125 Base-Backbone interact. energy: -0.727 local terms energy: -70.653076 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -13.751 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: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -202.259657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.259657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.390750 (E_RNA) where: Base-Base interactions energy: -136.097 where: short stacking energy: -56.121 Base-Backbone interact. energy: -0.478 local terms energy: -67.651191 where: bonds (distance) C4'-P energy: -8.245 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -172.762471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.762471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.460640 (E_RNA) where: Base-Base interactions energy: -115.913 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.195 local terms energy: -66.353034 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 9.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -181.079327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.079327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.797540 (E_RNA) where: Base-Base interactions energy: -127.141 where: short stacking energy: -47.889 Base-Backbone interact. energy: -0.662 local terms energy: -53.994674 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -8.347 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: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -150.379561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.379561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.397851 (E_RNA) where: Base-Base interactions energy: -101.807 where: short stacking energy: -31.063 Base-Backbone interact. energy: 2.537 local terms energy: -52.127266 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -9.766 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -141.636139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.636139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.704217 (E_RNA) where: Base-Base interactions energy: -88.977 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.158 local terms energy: -57.569888 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -14.113 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -130.855901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.855901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.411001 (E_RNA) where: Base-Base interactions energy: -94.601 where: short stacking energy: -26.762 Base-Backbone interact. energy: -0.694 local terms energy: -41.354982 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -9.085 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 5.555 (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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -239.527930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.527930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.585793 (E_RNA) where: Base-Base interactions energy: -157.716 where: short stacking energy: -69.159 Base-Backbone interact. energy: -0.532 local terms energy: -81.448381 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -206.865931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.865931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.236739 (E_RNA) where: Base-Base interactions energy: -135.994 where: short stacking energy: -51.894 Base-Backbone interact. energy: -0.513 local terms energy: -71.212646 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -210.318323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.318323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.616456 (E_RNA) where: Base-Base interactions energy: -136.310 where: short stacking energy: -56.868 Base-Backbone interact. energy: -1.102 local terms energy: -73.204525 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -197.010018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.010018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.123430 (E_RNA) where: Base-Base interactions energy: -130.182 where: short stacking energy: -50.562 Base-Backbone interact. energy: 0.703 local terms energy: -67.866605 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -10.578 Dist. restrs. and SS energy: 0.113 (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: 3 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -164.292863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.292863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.542524 (E_RNA) where: Base-Base interactions energy: -115.773 where: short stacking energy: -46.494 Base-Backbone interact. energy: -0.092 local terms energy: -54.678308 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -12.055 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -6.411 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -171.757835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.757835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.264771 (E_RNA) where: Base-Base interactions energy: -108.187 where: short stacking energy: -40.083 Base-Backbone interact. energy: 0.170 local terms energy: -66.247790 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 2.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -159.837671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.837671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.629375 (E_RNA) where: Base-Base interactions energy: -108.681 where: short stacking energy: -34.118 Base-Backbone interact. energy: -0.500 local terms energy: -52.448637 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 1.792 (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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -125.722644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.722644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.663704 (E_RNA) where: Base-Base interactions energy: -79.986 where: short stacking energy: -24.523 Base-Backbone interact. energy: -0.643 local terms energy: -53.035353 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -236.443222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.443222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105064 (E_RNA) where: Base-Base interactions energy: -148.299 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.207 local terms energy: -89.414382 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.662 (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: 1 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -211.015147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.015147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.851632 (E_RNA) where: Base-Base interactions energy: -136.119 where: short stacking energy: -58.595 Base-Backbone interact. energy: -0.567 local terms energy: -75.407551 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -206.996456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.996456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.865478 (E_RNA) where: Base-Base interactions energy: -142.099 where: short stacking energy: -59.058 Base-Backbone interact. energy: -1.032 local terms energy: -64.734083 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -12.032 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: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -195.391565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.391565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.712960 (E_RNA) where: Base-Base interactions energy: -126.205 where: short stacking energy: -51.803 Base-Backbone interact. energy: -0.917 local terms energy: -69.268582 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -13.996 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -138.328772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.328772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.274894 (E_RNA) where: Base-Base interactions energy: -90.721 where: short stacking energy: -38.996 Base-Backbone interact. energy: -0.095 local terms energy: -50.459477 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -147.690410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.690410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.320070 (E_RNA) where: Base-Base interactions energy: -91.966 where: short stacking energy: -34.910 Base-Backbone interact. energy: -0.063 local terms energy: -60.302306 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -150.536518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.536518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.180232 (E_RNA) where: Base-Base interactions energy: -102.688 where: short stacking energy: -31.358 Base-Backbone interact. energy: -1.284 local terms energy: -50.208465 where: bonds (distance) C4'-P energy: -10.615 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -100.419701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.419701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.824612 (E_RNA) where: Base-Base interactions energy: -64.682 where: short stacking energy: -22.734 Base-Backbone interact. energy: 0.289 local terms energy: -47.431936 where: bonds (distance) C4'-P energy: -9.906 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 11.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -235.306948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.306948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.525814 (E_RNA) where: Base-Base interactions energy: -149.670 where: short stacking energy: -63.208 Base-Backbone interact. energy: -0.033 local terms energy: -85.822836 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -18.746 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: 7 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -202.020341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.020341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.987166 (E_RNA) where: Base-Base interactions energy: -134.768 where: short stacking energy: -50.074 Base-Backbone interact. energy: -0.830 local terms energy: -67.389210 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -192.323982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.323982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.958909 (E_RNA) where: Base-Base interactions energy: -123.371 where: short stacking energy: -44.518 Base-Backbone interact. energy: 0.930 local terms energy: -70.536122 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -156.724159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.724159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.133268 (E_RNA) where: Base-Base interactions energy: -98.182 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.253 local terms energy: -65.698550 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 7.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -182.053585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.053585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.308758 (E_RNA) where: Base-Base interactions energy: -119.188 where: short stacking energy: -46.323 Base-Backbone interact. energy: -0.504 local terms energy: -62.616906 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -159.785551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.785551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.332605 (E_RNA) where: Base-Base interactions energy: -104.741 where: short stacking energy: -45.634 Base-Backbone interact. energy: -1.235 local terms energy: -59.876207 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -10.752 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 4.547 (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: 3 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -130.478401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.478401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.241059 (E_RNA) where: Base-Base interactions energy: -81.893 where: short stacking energy: -26.970 Base-Backbone interact. energy: 1.830 local terms energy: -59.178096 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -105.206105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.206105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.534780 (E_RNA) where: Base-Base interactions energy: -70.848 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.239 local terms energy: -45.448508 where: bonds (distance) C4'-P energy: -8.253 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -4.675 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 11.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -242.200458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.200458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.774682 (E_RNA) where: Base-Base interactions energy: -154.885 where: short stacking energy: -66.977 Base-Backbone interact. energy: -0.205 local terms energy: -87.684931 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -203.707694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.707694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.646288 (E_RNA) where: Base-Base interactions energy: -128.169 where: short stacking energy: -47.253 Base-Backbone interact. energy: -0.859 local terms energy: -75.618938 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -11.805 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -198.907532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.907532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.550911 (E_RNA) where: Base-Base interactions energy: -140.340 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.174 local terms energy: -60.871877 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -172.874120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.874120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.436240 (E_RNA) where: Base-Base interactions energy: -109.259 where: short stacking energy: -42.053 Base-Backbone interact. energy: 1.742 local terms energy: -67.467943 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -177.312749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.312749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.063286 (E_RNA) where: Base-Base interactions energy: -115.043 where: short stacking energy: -41.651 Base-Backbone interact. energy: -1.056 local terms energy: -62.996987 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -175.009376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.009376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.238657 (E_RNA) where: Base-Base interactions energy: -126.901 where: short stacking energy: -44.091 Base-Backbone interact. energy: -1.521 local terms energy: -47.413746 where: bonds (distance) C4'-P energy: -6.347 bonds (distance) P-C4' energy: -12.355 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -10.155 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -128.907455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.907455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.085320 (E_RNA) where: Base-Base interactions energy: -79.655 where: short stacking energy: -35.903 Base-Backbone interact. energy: -0.432 local terms energy: -63.998889 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 15.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -115.253456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.253456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.813019 (E_RNA) where: Base-Base interactions energy: -84.996 where: short stacking energy: -29.454 Base-Backbone interact. energy: -0.044 local terms energy: -39.584367 where: bonds (distance) C4'-P energy: -4.474 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: 3.502 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -233.173561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.173561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.472767 (E_RNA) where: Base-Base interactions energy: -156.457 where: short stacking energy: -67.369 Base-Backbone interact. energy: -0.062 local terms energy: -76.953219 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -211.241365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.241365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.410501 (E_RNA) where: Base-Base interactions energy: -145.141 where: short stacking energy: -54.072 Base-Backbone interact. energy: -1.555 local terms energy: -64.714173 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -14.912 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: 1 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -200.581752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.581752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.665671 (E_RNA) where: Base-Base interactions energy: -129.141 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.664 local terms energy: -71.380245 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -180.069853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.069853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.167052 (E_RNA) where: Base-Base interactions energy: -116.146 where: short stacking energy: -30.987 Base-Backbone interact. energy: -1.639 local terms energy: -65.590726 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -171.255009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.255009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.973686 (E_RNA) where: Base-Base interactions energy: -118.393 where: short stacking energy: -42.781 Base-Backbone interact. energy: 2.526 local terms energy: -59.106686 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -8.796 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -127.110650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.110650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.727470 (E_RNA) where: Base-Base interactions energy: -78.263 where: short stacking energy: -33.111 Base-Backbone interact. energy: 0.156 local terms energy: -60.619616 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -9.333 Dist. restrs. and SS energy: 11.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -153.836661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.836661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.486684 (E_RNA) where: Base-Base interactions energy: -114.942 where: short stacking energy: -34.003 Base-Backbone interact. energy: -1.814 local terms energy: -41.254680 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -9.903 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -136.776142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.776142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.086466 (E_RNA) where: Base-Base interactions energy: -83.260 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.235 local terms energy: -63.591461 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -12.680 Dist. restrs. and SS energy: 10.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -228.558079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.558079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.823792 (E_RNA) where: Base-Base interactions energy: -151.051 where: short stacking energy: -65.394 Base-Backbone interact. energy: -0.368 local terms energy: -78.405646 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -214.792963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.792963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.291734 (E_RNA) where: Base-Base interactions energy: -142.543 where: short stacking energy: -56.546 Base-Backbone interact. energy: -1.276 local terms energy: -71.472359 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -13.177 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -193.260035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.260035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.586689 (E_RNA) where: Base-Base interactions energy: -124.360 where: short stacking energy: -50.255 Base-Backbone interact. energy: -1.141 local terms energy: -69.941831 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -196.631466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.631466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.078152 (E_RNA) where: Base-Base interactions energy: -134.978 where: short stacking energy: -45.678 Base-Backbone interact. energy: 2.227 local terms energy: -64.638399 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -12.182 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -10.496 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -180.295348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.295348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.932754 (E_RNA) where: Base-Base interactions energy: -122.084 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.094 local terms energy: -61.754548 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -134.892791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.892791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.412989 (E_RNA) where: Base-Base interactions energy: -84.851 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.254 local terms energy: -57.307599 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -160.762858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.762858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.534015 (E_RNA) where: Base-Base interactions energy: -108.118 where: short stacking energy: -35.730 Base-Backbone interact. energy: -0.767 local terms energy: -54.576634 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -109.763587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.763587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.460601 (E_RNA) where: Base-Base interactions energy: -75.140 where: short stacking energy: -38.326 Base-Backbone interact. energy: -0.019 local terms energy: -48.301134 where: bonds (distance) C4'-P energy: -5.414 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -1.468 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 13.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -237.365016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.365016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.541889 (E_RNA) where: Base-Base interactions energy: -155.342 where: short stacking energy: -68.114 Base-Backbone interact. energy: -0.204 local terms energy: -81.995991 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -218.978506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.978506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.027209 (E_RNA) where: Base-Base interactions energy: -149.138 where: short stacking energy: -61.701 Base-Backbone interact. energy: -0.708 local terms energy: -69.181003 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -13.341 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -205.969758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.969758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.652244 (E_RNA) where: Base-Base interactions energy: -135.728 where: short stacking energy: -47.504 Base-Backbone interact. energy: -0.753 local terms energy: -70.271555 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -13.869 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -200.492227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.492227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.628646 (E_RNA) where: Base-Base interactions energy: -127.088 where: short stacking energy: -50.705 Base-Backbone interact. energy: -0.698 local terms energy: -73.077344 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -14.010 Dist. restrs. and SS energy: 0.136 (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: 8 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -177.587489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.587489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.501731 (E_RNA) where: Base-Base interactions energy: -112.220 where: short stacking energy: -45.500 Base-Backbone interact. energy: -0.217 local terms energy: -68.625925 where: bonds (distance) C4'-P energy: -12.854 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -177.777480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.777480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.250477 (E_RNA) where: Base-Base interactions energy: -113.970 where: short stacking energy: -44.261 Base-Backbone interact. energy: -1.159 local terms energy: -63.122272 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -9.711 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -146.090361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.090361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.684173 (E_RNA) where: Base-Base interactions energy: -90.042 where: short stacking energy: -39.191 Base-Backbone interact. energy: -0.313 local terms energy: -67.619429 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 9.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -94.054857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.054857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.644840 (E_RNA) where: Base-Base interactions energy: -74.183 where: short stacking energy: -27.831 Base-Backbone interact. energy: -0.033 local terms energy: -31.428608 where: bonds (distance) C4'-P energy: -5.606 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: 0.651 tors. eta vs tors. theta energy: -1.673 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: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -240.519150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.519150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.756167 (E_RNA) where: Base-Base interactions energy: -156.661 where: short stacking energy: -72.384 Base-Backbone interact. energy: -0.244 local terms energy: -84.573853 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -19.390 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -222.852707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.852707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869114 (E_RNA) where: Base-Base interactions energy: -151.256 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.790 local terms energy: -70.823305 where: bonds (distance) C4'-P energy: -9.941 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -187.591559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.591559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.848682 (E_RNA) where: Base-Base interactions energy: -116.086 where: short stacking energy: -45.085 Base-Backbone interact. energy: -0.180 local terms energy: -72.582656 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -11.301 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -201.687385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.842837 (E_RNA) where: Base-Base interactions energy: -128.710 where: short stacking energy: -47.262 Base-Backbone interact. energy: 2.484 local terms energy: -75.909928 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -192.874269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.874269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.305395 (E_RNA) where: Base-Base interactions energy: -124.012 where: short stacking energy: -40.759 Base-Backbone interact. energy: -0.304 local terms energy: -68.989483 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -162.596286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.596286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.935486 (E_RNA) where: Base-Base interactions energy: -112.067 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.147 local terms energy: -58.765078 where: bonds (distance) C4'-P energy: -12.317 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -11.711 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -119.742759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.742759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.243737 (E_RNA) where: Base-Base interactions energy: -76.199 where: short stacking energy: -27.616 Base-Backbone interact. energy: -0.198 local terms energy: -53.961650 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -14.435 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -3.748 Dist. restrs. and SS energy: 10.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -136.846376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.846376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.977132 (E_RNA) where: Base-Base interactions energy: -91.996 where: short stacking energy: -37.387 Base-Backbone interact. energy: -0.194 local terms energy: -49.084272 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -11.941 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 4.131 (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: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -236.216991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.216991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.353536 (E_RNA) where: Base-Base interactions energy: -150.738 where: short stacking energy: -64.319 Base-Backbone interact. energy: -0.152 local terms energy: -87.850354 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -228.620636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.620636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.102791 (E_RNA) where: Base-Base interactions energy: -144.850 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.221 local terms energy: -84.031892 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -17.127 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: 1 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -190.705621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.705621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.255275 (E_RNA) where: Base-Base interactions energy: -132.889 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.461 local terms energy: -66.284648 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -190.670410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.670410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.203152 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -45.171 Base-Backbone interact. energy: -0.324 local terms energy: -66.916999 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -2.860 tors. eta vs tors. theta energy: -13.111 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: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -183.860341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.860341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.103644 (E_RNA) where: Base-Base interactions energy: -132.641 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.993 local terms energy: -50.915316 where: bonds (distance) C4'-P energy: -7.189 bonds (distance) P-C4' energy: -9.047 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -12.109 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -156.707559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.707559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.383946 (E_RNA) where: Base-Base interactions energy: -101.428 where: short stacking energy: -42.253 Base-Backbone interact. energy: 0.032 local terms energy: -57.987959 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -115.756224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.756224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.848835 (E_RNA) where: Base-Base interactions energy: -78.490 where: short stacking energy: -23.845 Base-Backbone interact. energy: -0.307 local terms energy: -46.036718 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -2.098 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -124.142159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.142159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.790062 (E_RNA) where: Base-Base interactions energy: -78.830 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.252 local terms energy: -52.733578 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -5.098 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -235.829295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.829295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.934745 (E_RNA) where: Base-Base interactions energy: -152.832 where: short stacking energy: -63.591 Base-Backbone interact. energy: -1.207 local terms energy: -81.895937 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -228.321028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.321028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.343750 (E_RNA) where: Base-Base interactions energy: -155.625 where: short stacking energy: -68.886 Base-Backbone interact. energy: -0.143 local terms energy: -73.658129 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -18.202 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -204.293203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.293203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.429256 (E_RNA) where: Base-Base interactions energy: -130.521 where: short stacking energy: -51.280 Base-Backbone interact. energy: -1.613 local terms energy: -73.295600 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -12.683 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: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -188.484750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.484750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.489199 (E_RNA) where: Base-Base interactions energy: -126.982 where: short stacking energy: -48.036 Base-Backbone interact. energy: -0.499 local terms energy: -66.972549 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -178.228083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.228083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.804949 (E_RNA) where: Base-Base interactions energy: -125.297 where: short stacking energy: -42.625 Base-Backbone interact. energy: 1.027 local terms energy: -58.535197 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -8.881 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: 2 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -169.514618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.514618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.428277 (E_RNA) where: Base-Base interactions energy: -115.880 where: short stacking energy: -34.809 Base-Backbone interact. energy: -1.399 local terms energy: -54.870897 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -4.324 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -149.838304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.838304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.440894 (E_RNA) where: Base-Base interactions energy: -91.128 where: short stacking energy: -26.546 Base-Backbone interact. energy: -0.124 local terms energy: -63.188904 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 4.603 (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: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -119.995119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.995119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.915254 (E_RNA) where: Base-Base interactions energy: -85.029 where: short stacking energy: -15.615 Base-Backbone interact. energy: 1.271 local terms energy: -42.157144 where: bonds (distance) C4'-P energy: -8.019 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -11.699 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 5.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -222.161294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.161294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.679834 (E_RNA) where: Base-Base interactions energy: -142.195 where: short stacking energy: -59.402 Base-Backbone interact. energy: -0.974 local terms energy: -79.753131 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -15.469 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -234.438907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.438907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.711446 (E_RNA) where: Base-Base interactions energy: -151.552 where: short stacking energy: -60.512 Base-Backbone interact. energy: -0.215 local terms energy: -82.944567 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -207.613129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.613129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.783751 (E_RNA) where: Base-Base interactions energy: -135.338 where: short stacking energy: -50.489 Base-Backbone interact. energy: -1.577 local terms energy: -71.091070 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -189.324352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.324352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.363246 (E_RNA) where: Base-Base interactions energy: -121.500 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.655 local terms energy: -71.919677 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -163.895112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.895112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.319646 (E_RNA) where: Base-Base interactions energy: -109.954 where: short stacking energy: -38.339 Base-Backbone interact. energy: 0.306 local terms energy: -57.671963 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -11.745 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -10.134 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: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -154.282044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.282044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.382443 (E_RNA) where: Base-Base interactions energy: -103.316 where: short stacking energy: -38.195 Base-Backbone interact. energy: -0.295 local terms energy: -55.770952 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -0.917 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -153.998008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.998008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.189689 (E_RNA) where: Base-Base interactions energy: -98.739 where: short stacking energy: -36.328 Base-Backbone interact. energy: -0.972 local terms energy: -56.043980 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -0.125 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -110.317827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.317827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.362849 (E_RNA) where: Base-Base interactions energy: -60.375 where: short stacking energy: -18.230 Base-Backbone interact. energy: -0.127 local terms energy: -56.860987 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -234.579978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.735495 (E_RNA) where: Base-Base interactions energy: -165.407 where: short stacking energy: -76.747 Base-Backbone interact. energy: -0.139 local terms energy: -70.195255 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -224.178822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.178822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.222858 (E_RNA) where: Base-Base interactions energy: -145.451 where: short stacking energy: -56.713 Base-Backbone interact. energy: -1.333 local terms energy: -77.438473 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -197.770021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.770021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.073511 (E_RNA) where: Base-Base interactions energy: -131.483 where: short stacking energy: -47.594 Base-Backbone interact. energy: -0.962 local terms energy: -66.585556 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -194.819869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.819869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.026899 (E_RNA) where: Base-Base interactions energy: -124.530 where: short stacking energy: -40.841 Base-Backbone interact. energy: -1.218 local terms energy: -70.279137 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -13.029 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -167.618296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.618296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.094467 (E_RNA) where: Base-Base interactions energy: -108.794 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.215 local terms energy: -63.164502 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -149.537193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.537193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.116498 (E_RNA) where: Base-Base interactions energy: -101.739 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.494 local terms energy: -53.883367 where: bonds (distance) C4'-P energy: -8.601 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -142.889274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.889274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.079915 (E_RNA) where: Base-Base interactions energy: -95.658 where: short stacking energy: -29.878 Base-Backbone interact. energy: -0.282 local terms energy: -51.706449 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -112.423851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.423851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.925586 (E_RNA) where: Base-Base interactions energy: -69.720 where: short stacking energy: -27.360 Base-Backbone interact. energy: -0.672 local terms energy: -47.533363 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: 1.748 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -234.095243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.095243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.964313 (E_RNA) where: Base-Base interactions energy: -147.824 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.294 local terms energy: -87.253627 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -219.058938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.058938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.569313 (E_RNA) where: Base-Base interactions energy: -145.867 where: short stacking energy: -59.460 Base-Backbone interact. energy: -0.561 local terms energy: -73.142145 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -13.441 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -201.593253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.593253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.763199 (E_RNA) where: Base-Base interactions energy: -136.288 where: short stacking energy: -53.431 Base-Backbone interact. energy: -0.289 local terms energy: -69.504267 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -190.408763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.408763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.277199 (E_RNA) where: Base-Base interactions energy: -126.552 where: short stacking energy: -51.035 Base-Backbone interact. energy: -0.194 local terms energy: -64.530844 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -185.576843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.576843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.106391 (E_RNA) where: Base-Base interactions energy: -125.308 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.466 local terms energy: -60.600376 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -6.062 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -12.937 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -177.953538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.953538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.993022 (E_RNA) where: Base-Base interactions energy: -119.357 where: short stacking energy: -43.634 Base-Backbone interact. energy: 0.274 local terms energy: -59.913269 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -9.879 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 1.039 (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: 8 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -139.041129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.041129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.562608 (E_RNA) where: Base-Base interactions energy: -93.158 where: short stacking energy: -33.798 Base-Backbone interact. energy: 0.591 local terms energy: -50.996054 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -103.213486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.213486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.338890 (E_RNA) where: Base-Base interactions energy: -61.414 where: short stacking energy: -27.937 Base-Backbone interact. energy: -0.201 local terms energy: -52.894332 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 11.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -226.250448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.250448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.365604 (E_RNA) where: Base-Base interactions energy: -151.793 where: short stacking energy: -59.560 Base-Backbone interact. energy: -0.765 local terms energy: -73.807485 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -12.503 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -233.589319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.589319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.379219 (E_RNA) where: Base-Base interactions energy: -156.990 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.089 local terms energy: -77.299789 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -209.428341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.826973 (E_RNA) where: Base-Base interactions energy: -137.942 where: short stacking energy: -51.492 Base-Backbone interact. energy: -1.585 local terms energy: -71.623541 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -182.732317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.732317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.570233 (E_RNA) where: Base-Base interactions energy: -119.601 where: short stacking energy: -41.212 Base-Backbone interact. energy: -0.209 local terms energy: -65.760133 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 2.838 (S_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: 130 Temperature: 1.157143 Total energy: -200.855614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.855614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.481895 (E_RNA) where: Base-Base interactions energy: -128.227 where: short stacking energy: -50.032 Base-Backbone interact. energy: 0.867 local terms energy: -74.537642 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -157.770715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.770715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.596483 (E_RNA) where: Base-Base interactions energy: -106.039 where: short stacking energy: -35.406 Base-Backbone interact. energy: -1.208 local terms energy: -52.839173 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -10.472 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -107.970163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.970163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.953800 (E_RNA) where: Base-Base interactions energy: -61.148 where: short stacking energy: -17.933 Base-Backbone interact. energy: -0.585 local terms energy: -52.221160 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -13.265 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -104.132859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.132859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.502781 (E_RNA) where: Base-Base interactions energy: -66.934 where: short stacking energy: -22.022 Base-Backbone interact. energy: -0.503 local terms energy: -45.934370 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -10.592 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -228.635444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.635444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.929203 (E_RNA) where: Base-Base interactions energy: -156.003 where: short stacking energy: -61.133 Base-Backbone interact. energy: 0.974 local terms energy: -73.900849 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -226.528353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.528353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.538645 (E_RNA) where: Base-Base interactions energy: -147.145 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.069 local terms energy: -79.492277 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -17.404 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -218.441097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.441097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.681915 (E_RNA) where: Base-Base interactions energy: -144.181 where: short stacking energy: -53.051 Base-Backbone interact. energy: -1.931 local terms energy: -72.569971 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -190.886663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.886663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.294186 (E_RNA) where: Base-Base interactions energy: -130.925 where: short stacking energy: -49.749 Base-Backbone interact. energy: -1.706 local terms energy: -58.663584 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -7.149 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -14.076 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: 3 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -162.763316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.763316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.452491 (E_RNA) where: Base-Base interactions energy: -108.326 where: short stacking energy: -38.474 Base-Backbone interact. energy: -0.314 local terms energy: -58.142308 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 2.689 (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: 2 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -164.685611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.685611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.797020 (E_RNA) where: Base-Base interactions energy: -113.780 where: short stacking energy: -35.562 Base-Backbone interact. energy: -1.146 local terms energy: -52.870476 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -13.654 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -108.468563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.468563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.137255 (E_RNA) where: Base-Base interactions energy: -71.778 where: short stacking energy: -19.596 Base-Backbone interact. energy: 0.716 local terms energy: -46.074441 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: 4.179 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -106.081502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.081502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.276854 (E_RNA) where: Base-Base interactions energy: -53.194 where: short stacking energy: -18.876 Base-Backbone interact. energy: -0.602 local terms energy: -59.481328 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -236.825083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.825083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.315955 (E_RNA) where: Base-Base interactions energy: -159.009 where: short stacking energy: -73.215 Base-Backbone interact. energy: -0.057 local terms energy: -78.250162 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -18.789 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: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -219.036604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.036604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.237653 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -51.197 Base-Backbone interact. energy: -1.228 local terms energy: -79.619208 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -217.394746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.394746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702048 (E_RNA) where: Base-Base interactions energy: -143.284 where: short stacking energy: -52.502 Base-Backbone interact. energy: 0.141 local terms energy: -74.679709 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -197.480905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.480905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.952987 (E_RNA) where: Base-Base interactions energy: -132.494 where: short stacking energy: -46.242 Base-Backbone interact. energy: -1.338 local terms energy: -64.121685 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -10.268 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: 3 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -180.165211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.165211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.122222 (E_RNA) where: Base-Base interactions energy: -122.731 where: short stacking energy: -45.378 Base-Backbone interact. energy: 0.111 local terms energy: -60.501831 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 2.957 (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: 2 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -171.022863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.022863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.900256 (E_RNA) where: Base-Base interactions energy: -107.934 where: short stacking energy: -37.062 Base-Backbone interact. energy: -1.082 local terms energy: -64.989143 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -148.068298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.068298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.729546 (E_RNA) where: Base-Base interactions energy: -95.669 where: short stacking energy: -37.349 Base-Backbone interact. energy: -0.353 local terms energy: -57.706777 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -96.773457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.773457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.718139 (E_RNA) where: Base-Base interactions energy: -61.013 where: short stacking energy: -19.647 Base-Backbone interact. energy: -0.364 local terms energy: -46.341307 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -9.261 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 10.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -237.299645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.299645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.685746 (E_RNA) where: Base-Base interactions energy: -155.566 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.026 local terms energy: -82.093870 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -8.927 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -212.406183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.406183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.768122 (E_RNA) where: Base-Base interactions energy: -143.569 where: short stacking energy: -49.025 Base-Backbone interact. energy: -1.864 local terms energy: -68.540800 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -207.902287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.902287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.141449 (E_RNA) where: Base-Base interactions energy: -136.478 where: short stacking energy: -52.927 Base-Backbone interact. energy: -1.061 local terms energy: -70.601935 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -10.466 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: 3 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -185.758546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.758546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.087299 (E_RNA) where: Base-Base interactions energy: -118.407 where: short stacking energy: -43.166 Base-Backbone interact. energy: -0.359 local terms energy: -69.321210 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.467 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -11.896 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -189.323520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.323520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.680865 (E_RNA) where: Base-Base interactions energy: -129.289 where: short stacking energy: -43.171 Base-Backbone interact. energy: -1.848 local terms energy: -59.740157 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -181.613690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.613690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.691026 (E_RNA) where: Base-Base interactions energy: -118.239 where: short stacking energy: -49.674 Base-Backbone interact. energy: -1.234 local terms energy: -64.489087 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -11.140 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -146.843237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.843237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.412417 (E_RNA) where: Base-Base interactions energy: -90.868 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.163 local terms energy: -57.380922 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 1.569 (S_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: 133 Temperature: 1.350000 Total energy: -107.491011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.491011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.710111 (E_RNA) where: Base-Base interactions energy: -74.098 where: short stacking energy: -17.694 Base-Backbone interact. energy: 1.312 local terms energy: -40.924330 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -0.018 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 6.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -210.911927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.123929 (E_RNA) where: Base-Base interactions energy: -138.434 where: short stacking energy: -45.289 Base-Backbone interact. energy: -1.336 local terms energy: -74.377205 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -233.057940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.057940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.302310 (E_RNA) where: Base-Base interactions energy: -151.058 where: short stacking energy: -59.802 Base-Backbone interact. energy: -0.109 local terms energy: -82.135457 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -20.085 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: 7 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -210.424806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.424806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.543794 (E_RNA) where: Base-Base interactions energy: -131.576 where: short stacking energy: -51.231 Base-Backbone interact. energy: -1.318 local terms energy: -77.649991 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -12.377 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: 3 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -184.669313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.669313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.953968 (E_RNA) where: Base-Base interactions energy: -117.280 where: short stacking energy: -44.179 Base-Backbone interact. energy: 0.024 local terms energy: -67.698144 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -186.574958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.574958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.272843 (E_RNA) where: Base-Base interactions energy: -119.279 where: short stacking energy: -43.915 Base-Backbone interact. energy: -0.150 local terms energy: -68.410039 where: bonds (distance) C4'-P energy: -10.575 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -192.132729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.132729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.535485 (E_RNA) where: Base-Base interactions energy: -129.343 where: short stacking energy: -52.184 Base-Backbone interact. energy: -1.724 local terms energy: -61.468656 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -13.032 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: 8 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -152.247450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.247450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.432056 (E_RNA) where: Base-Base interactions energy: -96.669 where: short stacking energy: -34.551 Base-Backbone interact. energy: -0.027 local terms energy: -57.735505 where: bonds (distance) C4'-P energy: -10.813 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -6.280 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -99.175159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.175159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.370114 (E_RNA) where: Base-Base interactions energy: -58.422 where: short stacking energy: -29.603 Base-Backbone interact. energy: -2.195 local terms energy: -46.752471 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 8.195 (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: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -206.746165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.746165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.934088 (E_RNA) where: Base-Base interactions energy: -131.058 where: short stacking energy: -37.169 Base-Backbone interact. energy: -2.225 local terms energy: -76.707538 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -234.309412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.309412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.533758 (E_RNA) where: Base-Base interactions energy: -156.551 where: short stacking energy: -70.485 Base-Backbone interact. energy: 1.124 local terms energy: -79.106468 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -204.437790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.437790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.543676 (E_RNA) where: Base-Base interactions energy: -134.451 where: short stacking energy: -49.020 Base-Backbone interact. energy: -0.977 local terms energy: -69.115465 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -202.337469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.337469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.979653 (E_RNA) where: Base-Base interactions energy: -133.241 where: short stacking energy: -52.820 Base-Backbone interact. energy: -0.330 local terms energy: -69.407814 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -11.940 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: 2 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -178.439487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.439487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.298340 (E_RNA) where: Base-Base interactions energy: -114.982 where: short stacking energy: -45.804 Base-Backbone interact. energy: -0.950 local terms energy: -66.650619 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -150.757283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.757283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.790048 (E_RNA) where: Base-Base interactions energy: -96.955 where: short stacking energy: -37.467 Base-Backbone interact. energy: 1.384 local terms energy: -58.218787 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -157.281602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.281602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.597555 (E_RNA) where: Base-Base interactions energy: -101.248 where: short stacking energy: -42.181 Base-Backbone interact. energy: 0.732 local terms energy: -58.082399 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -98.518367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.518367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.107569 (E_RNA) where: Base-Base interactions energy: -51.804 where: short stacking energy: -22.677 Base-Backbone interact. energy: -0.800 local terms energy: -53.503839 where: bonds (distance) C4'-P energy: -8.895 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -6.118 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 7.589 (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: 136 Temperature: 0.900000 Total energy: -235.424010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.424010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.750812 (E_RNA) where: Base-Base interactions energy: -153.177 where: short stacking energy: -68.368 Base-Backbone interact. energy: -0.043 local terms energy: -82.530416 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -21.836 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: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -202.226299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.226299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.639522 (E_RNA) where: Base-Base interactions energy: -133.303 where: short stacking energy: -46.900 Base-Backbone interact. energy: -1.125 local terms energy: -69.476503 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -211.321928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.321928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.428473 (E_RNA) where: Base-Base interactions energy: -137.466 where: short stacking energy: -54.791 Base-Backbone interact. energy: -0.303 local terms energy: -73.659713 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -11.077 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: 136 Temperature: 1.092857 Total energy: -210.998808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.998808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.871492 (E_RNA) where: Base-Base interactions energy: -138.128 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.837 local terms energy: -72.907129 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.354 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -14.243 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: 2 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -178.871693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.871693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.909803 (E_RNA) where: Base-Base interactions energy: -123.555 where: short stacking energy: -40.852 Base-Backbone interact. energy: -0.817 local terms energy: -56.537633 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -159.129448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.129448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.637098 (E_RNA) where: Base-Base interactions energy: -101.110 where: short stacking energy: -41.866 Base-Backbone interact. energy: -0.046 local terms energy: -60.480615 where: bonds (distance) C4'-P energy: -8.307 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -161.289650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.289650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.048491 (E_RNA) where: Base-Base interactions energy: -114.332 where: short stacking energy: -45.104 Base-Backbone interact. energy: 1.070 local terms energy: -51.787177 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -128.954962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.954962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.888582 (E_RNA) where: Base-Base interactions energy: -92.221 where: short stacking energy: -27.317 Base-Backbone interact. energy: -0.112 local terms energy: -42.137324 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -2.304 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -236.059801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.059801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.219255 (E_RNA) where: Base-Base interactions energy: -160.909 where: short stacking energy: -66.758 Base-Backbone interact. energy: 0.276 local terms energy: -75.585423 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -9.036 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -219.141730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.141730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.492759 (E_RNA) where: Base-Base interactions energy: -143.480 where: short stacking energy: -53.304 Base-Backbone interact. energy: -0.344 local terms energy: -75.750521 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -214.780928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.780928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.894169 (E_RNA) where: Base-Base interactions energy: -142.887 where: short stacking energy: -55.051 Base-Backbone interact. energy: -1.092 local terms energy: -71.668565 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -208.201788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.201788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.354334 (E_RNA) where: Base-Base interactions energy: -143.305 where: short stacking energy: -53.715 Base-Backbone interact. energy: 0.130 local terms energy: -65.179214 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -201.771286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.771286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.245646 (E_RNA) where: Base-Base interactions energy: -134.240 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.729 local terms energy: -67.276797 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -11.270 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -165.104699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.104699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.081093 (E_RNA) where: Base-Base interactions energy: -105.696 where: short stacking energy: -38.830 Base-Backbone interact. energy: -3.104 local terms energy: -59.281522 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -166.576885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.576885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.563189 (E_RNA) where: Base-Base interactions energy: -114.539 where: short stacking energy: -42.599 Base-Backbone interact. energy: -0.201 local terms energy: -52.823771 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.986 (S_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: 137 Temperature: 1.350000 Total energy: -106.004142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.004142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.544033 (E_RNA) where: Base-Base interactions energy: -68.819 where: short stacking energy: -20.365 Base-Backbone interact. energy: -0.260 local terms energy: -46.464969 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -227.486085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.486085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.063046 (E_RNA) where: Base-Base interactions energy: -151.372 where: short stacking energy: -67.519 Base-Backbone interact. energy: -0.196 local terms energy: -76.495046 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -14.181 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: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -221.668313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.668313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.266934 (E_RNA) where: Base-Base interactions energy: -149.025 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.070 local terms energy: -73.172259 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -209.438278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.438278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.536355 (E_RNA) where: Base-Base interactions energy: -144.923 where: short stacking energy: -60.191 Base-Backbone interact. energy: -1.504 local terms energy: -63.109159 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -9.512 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -182.892231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.892231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.968932 (E_RNA) where: Base-Base interactions energy: -130.346 where: short stacking energy: -46.621 Base-Backbone interact. energy: -1.200 local terms energy: -51.422726 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -167.812098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.812098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.228803 (E_RNA) where: Base-Base interactions energy: -118.313 where: short stacking energy: -41.785 Base-Backbone interact. energy: -0.703 local terms energy: -50.212207 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -12.512 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -10.684 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -185.156458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.156458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.585561 (E_RNA) where: Base-Base interactions energy: -116.505 where: short stacking energy: -36.825 Base-Backbone interact. energy: -1.488 local terms energy: -67.592731 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -10.576 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -171.772281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.772281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.707194 (E_RNA) where: Base-Base interactions energy: -106.183 where: short stacking energy: -35.518 Base-Backbone interact. energy: -0.179 local terms energy: -66.345900 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -114.050144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.050144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.177892 (E_RNA) where: Base-Base interactions energy: -84.606 where: short stacking energy: -20.590 Base-Backbone interact. energy: 1.555 local terms energy: -35.126775 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -12.031 flat angles C4'-P-C4' energy: -3.639 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: 2.540 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -231.879939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.879939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.913998 (E_RNA) where: Base-Base interactions energy: -155.886 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.075 local terms energy: -75.953555 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -220.699386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.699386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.953161 (E_RNA) where: Base-Base interactions energy: -147.697 where: short stacking energy: -61.107 Base-Backbone interact. energy: -0.093 local terms energy: -74.163419 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -204.826763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.826763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.275762 (E_RNA) where: Base-Base interactions energy: -140.766 where: short stacking energy: -52.451 Base-Backbone interact. energy: 0.333 local terms energy: -64.842413 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -177.145620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.145620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.457484 (E_RNA) where: Base-Base interactions energy: -117.148 where: short stacking energy: -45.870 Base-Backbone interact. energy: -1.384 local terms energy: -63.087549 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -9.138 Dist. restrs. and SS energy: 4.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -189.400374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.400374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.546885 (E_RNA) where: Base-Base interactions energy: -122.039 where: short stacking energy: -40.914 Base-Backbone interact. energy: -1.198 local terms energy: -66.310224 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -185.352213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.352213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.947795 (E_RNA) where: Base-Base interactions energy: -123.209 where: short stacking energy: -46.420 Base-Backbone interact. energy: -0.106 local terms energy: -62.632315 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -10.773 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -14.534 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -167.434228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.434228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.408467 (E_RNA) where: Base-Base interactions energy: -111.985 where: short stacking energy: -41.582 Base-Backbone interact. energy: -0.897 local terms energy: -56.526653 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -9.613 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -130.715487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.715487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.620632 (E_RNA) where: Base-Base interactions energy: -84.702 where: short stacking energy: -26.958 Base-Backbone interact. energy: 0.044 local terms energy: -54.442474 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -11.307 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 7.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -223.740961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.740961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.649312 (E_RNA) where: Base-Base interactions energy: -145.637 where: short stacking energy: -61.780 Base-Backbone interact. energy: -0.188 local terms energy: -79.167401 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -221.896685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.896685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.673727 (E_RNA) where: Base-Base interactions energy: -146.666 where: short stacking energy: -66.646 Base-Backbone interact. energy: 0.201 local terms energy: -76.208699 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -15.176 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: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -203.486552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.486552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726457 (E_RNA) where: Base-Base interactions energy: -138.055 where: short stacking energy: -51.927 Base-Backbone interact. energy: -1.082 local terms energy: -64.589417 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -11.883 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: 6 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -190.863648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.863648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.578097 (E_RNA) where: Base-Base interactions energy: -125.117 where: short stacking energy: -50.833 Base-Backbone interact. energy: -0.860 local terms energy: -66.866243 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -201.172383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.172383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.998225 (E_RNA) where: Base-Base interactions energy: -140.701 where: short stacking energy: -59.062 Base-Backbone interact. energy: 0.899 local terms energy: -62.196620 where: bonds (distance) C4'-P energy: -7.507 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -182.926291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.926291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.129156 (E_RNA) where: Base-Base interactions energy: -126.243 where: short stacking energy: -43.259 Base-Backbone interact. energy: 4.320 local terms energy: -62.533206 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -153.997023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.997023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.496151 (E_RNA) where: Base-Base interactions energy: -98.346 where: short stacking energy: -39.730 Base-Backbone interact. energy: -0.278 local terms energy: -58.005526 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -170.469084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.469084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.180261 (E_RNA) where: Base-Base interactions energy: -117.011 where: short stacking energy: -41.643 Base-Backbone interact. energy: -0.383 local terms energy: -55.000411 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -9.658 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -227.700380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.700380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.203890 (E_RNA) where: Base-Base interactions energy: -149.131 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.187 local terms energy: -79.215878 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -219.583128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.583128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.647480 (E_RNA) where: Base-Base interactions energy: -145.965 where: short stacking energy: -58.525 Base-Backbone interact. energy: -0.147 local terms energy: -74.065852 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -193.240026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.240026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.900714 (E_RNA) where: Base-Base interactions energy: -124.137 where: short stacking energy: -48.175 Base-Backbone interact. energy: -1.204 local terms energy: -70.559687 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -12.185 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -216.899054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.899054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.407550 (E_RNA) where: Base-Base interactions energy: -139.577 where: short stacking energy: -54.698 Base-Backbone interact. energy: -0.223 local terms energy: -77.607542 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -15.345 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -185.118497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.118497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.242578 (E_RNA) where: Base-Base interactions energy: -126.929 where: short stacking energy: -45.885 Base-Backbone interact. energy: -0.293 local terms energy: -60.307792 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 2.124 (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: 1 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -173.730293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.730293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.625965 (E_RNA) where: Base-Base interactions energy: -122.087 where: short stacking energy: -42.802 Base-Backbone interact. energy: -2.434 local terms energy: -50.104511 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -7.270 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -11.524 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: 4 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -144.270215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.270215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.137456 (E_RNA) where: Base-Base interactions energy: -92.148 where: short stacking energy: -35.467 Base-Backbone interact. energy: -0.119 local terms energy: -56.958807 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -162.894595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.894595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.319981 (E_RNA) where: Base-Base interactions energy: -115.736 where: short stacking energy: -40.583 Base-Backbone interact. energy: 0.513 local terms energy: -49.096876 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -224.240943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.240943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.894293 (E_RNA) where: Base-Base interactions energy: -144.670 where: short stacking energy: -63.371 Base-Backbone interact. energy: 0.474 local terms energy: -82.698891 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -223.653066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.653066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.838428 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -62.351 Base-Backbone interact. energy: -0.195 local terms energy: -81.197906 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -18.677 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -212.551681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.551681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.584679 (E_RNA) where: Base-Base interactions energy: -136.422 where: short stacking energy: -48.931 Base-Backbone interact. energy: -0.147 local terms energy: -76.015722 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -187.427388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.427388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.912831 (E_RNA) where: Base-Base interactions energy: -110.623 where: short stacking energy: -36.144 Base-Backbone interact. energy: -0.869 local terms energy: -77.420712 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 1.485 (S_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: 142 Temperature: 1.157143 Total energy: -198.882979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.882979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.028726 (E_RNA) where: Base-Base interactions energy: -138.515 where: short stacking energy: -54.710 Base-Backbone interact. energy: 1.128 local terms energy: -61.642030 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -10.830 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -163.854108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.854108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.876411 (E_RNA) where: Base-Base interactions energy: -106.644 where: short stacking energy: -38.539 Base-Backbone interact. energy: -1.920 local terms energy: -60.489159 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -11.177 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -147.156396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.156396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.947625 (E_RNA) where: Base-Base interactions energy: -93.903 where: short stacking energy: -36.461 Base-Backbone interact. energy: -0.044 local terms energy: -56.192154 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -98.592506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.592506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.840165 (E_RNA) where: Base-Base interactions energy: -72.190 where: short stacking energy: -31.283 Base-Backbone interact. energy: -0.418 local terms energy: -35.231717 where: bonds (distance) C4'-P energy: -6.601 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -4.856 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: 1.595 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -230.979418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.979418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.642171 (E_RNA) where: Base-Base interactions energy: -148.831 where: short stacking energy: -59.576 Base-Backbone interact. energy: -0.113 local terms energy: -82.697847 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -19.309 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -229.056626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.056626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.189053 (E_RNA) where: Base-Base interactions energy: -149.050 where: short stacking energy: -63.643 Base-Backbone interact. energy: 0.132 local terms energy: -80.270961 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -16.896 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: 3 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -220.998164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.998164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.160743 (E_RNA) where: Base-Base interactions energy: -145.586 where: short stacking energy: -59.433 Base-Backbone interact. energy: -0.228 local terms energy: -76.100155 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.163 (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: 6 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -195.264052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.264052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.540325 (E_RNA) where: Base-Base interactions energy: -137.759 where: short stacking energy: -49.790 Base-Backbone interact. energy: -1.003 local terms energy: -56.777710 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -10.958 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -175.998282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.998282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.588778 (E_RNA) where: Base-Base interactions energy: -120.407 where: short stacking energy: -42.884 Base-Backbone interact. energy: -0.838 local terms energy: -57.344372 where: bonds (distance) C4'-P energy: -7.219 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -172.210798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.210798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.733566 (E_RNA) where: Base-Base interactions energy: -110.449 where: short stacking energy: -40.791 Base-Backbone interact. energy: -0.036 local terms energy: -67.695959 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -145.099284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.099284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.900945 (E_RNA) where: Base-Base interactions energy: -97.784 where: short stacking energy: -32.942 Base-Backbone interact. energy: -0.065 local terms energy: -54.115640 where: bonds (distance) C4'-P energy: -8.199 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -11.188 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -10.868 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -123.933866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.933866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.928862 (E_RNA) where: Base-Base interactions energy: -79.914 where: short stacking energy: -30.494 Base-Backbone interact. energy: 0.608 local terms energy: -52.622840 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -11.301 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -7.904 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -223.161907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.161907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.494755 (E_RNA) where: Base-Base interactions energy: -138.915 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.301 local terms energy: -84.279243 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -15.191 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: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -214.035490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.035490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.069973 (E_RNA) where: Base-Base interactions energy: -144.716 where: short stacking energy: -57.193 Base-Backbone interact. energy: -0.194 local terms energy: -69.159855 where: bonds (distance) C4'-P energy: -10.350 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -15.759 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -208.778930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.778930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.806947 (E_RNA) where: Base-Base interactions energy: -136.138 where: short stacking energy: -48.764 Base-Backbone interact. energy: -0.693 local terms energy: -71.975759 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -10.827 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: 3 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -199.423566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.423566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.161175 (E_RNA) where: Base-Base interactions energy: -129.010 where: short stacking energy: -54.169 Base-Backbone interact. energy: 0.675 local terms energy: -71.826562 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -13.532 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: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -164.451004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.451004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.215876 (E_RNA) where: Base-Base interactions energy: -104.434 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.401 local terms energy: -63.862768 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -174.555063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.555063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.187507 (E_RNA) where: Base-Base interactions energy: -113.178 where: short stacking energy: -46.690 Base-Backbone interact. energy: -1.028 local terms energy: -61.981523 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -9.736 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -11.398 Dist. restrs. and SS energy: 1.632 (S_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: 144 Temperature: 1.285714 Total energy: -153.400699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.400699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.570058 (E_RNA) where: Base-Base interactions energy: -102.835 where: short stacking energy: -43.828 Base-Backbone interact. energy: 0.822 local terms energy: -55.556691 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -123.251204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.251204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.026440 (E_RNA) where: Base-Base interactions energy: -76.652 where: short stacking energy: -23.687 Base-Backbone interact. energy: -1.227 local terms energy: -51.512262 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -10.840 flat angles C4'-P-C4' energy: -9.967 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -229.713347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.713347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.965114 (E_RNA) where: Base-Base interactions energy: -146.751 where: short stacking energy: -59.426 Base-Backbone interact. energy: -0.192 local terms energy: -83.021752 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -224.896598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.896598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.178540 (E_RNA) where: Base-Base interactions energy: -152.617 where: short stacking energy: -65.587 Base-Backbone interact. energy: -0.124 local terms energy: -72.436936 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -201.354559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.354559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.367985 (E_RNA) where: Base-Base interactions energy: -131.931 where: short stacking energy: -49.835 Base-Backbone interact. energy: -0.827 local terms energy: -69.610034 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -11.298 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -219.258015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.258015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.641968 (E_RNA) where: Base-Base interactions energy: -141.356 where: short stacking energy: -56.283 Base-Backbone interact. energy: -0.644 local terms energy: -77.642219 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -15.807 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: 145 Temperature: 1.157143 Total energy: -194.218324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.218324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.972730 (E_RNA) where: Base-Base interactions energy: -129.554 where: short stacking energy: -51.019 Base-Backbone interact. energy: -0.213 local terms energy: -68.205261 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -4.708 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 3.754 (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: 7 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -171.741612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.741612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.026237 (E_RNA) where: Base-Base interactions energy: -118.691 where: short stacking energy: -38.018 Base-Backbone interact. energy: -1.540 local terms energy: -53.794586 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -5.600 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -145.034215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.034215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.857585 (E_RNA) where: Base-Base interactions energy: -87.696 where: short stacking energy: -27.878 Base-Backbone interact. energy: -3.727 local terms energy: -55.434762 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -156.097474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.097474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.415974 (E_RNA) where: Base-Base interactions energy: -100.455 where: short stacking energy: -29.394 Base-Backbone interact. energy: -0.074 local terms energy: -56.136822 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -231.987943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.987943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.033050 (E_RNA) where: Base-Base interactions energy: -146.600 where: short stacking energy: -57.468 Base-Backbone interact. energy: -0.077 local terms energy: -85.355928 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -226.949884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.276963 (E_RNA) where: Base-Base interactions energy: -143.661 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.471 local terms energy: -83.144930 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -221.997475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.997475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.392804 (E_RNA) where: Base-Base interactions energy: -145.156 where: short stacking energy: -57.682 Base-Backbone interact. energy: -0.425 local terms energy: -77.131004 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -186.806231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.806231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.005180 (E_RNA) where: Base-Base interactions energy: -117.700 where: short stacking energy: -43.029 Base-Backbone interact. energy: -0.126 local terms energy: -69.178544 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -184.212520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.212520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.294687 (E_RNA) where: Base-Base interactions energy: -116.078 where: short stacking energy: -44.847 Base-Backbone interact. energy: -0.453 local terms energy: -71.763480 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 4.082 (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: 7 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -180.880749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.880749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.086642 (E_RNA) where: Base-Base interactions energy: -116.546 where: short stacking energy: -43.224 Base-Backbone interact. energy: -0.850 local terms energy: -65.072452 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -155.033811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.033811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.327319 (E_RNA) where: Base-Base interactions energy: -96.458 where: short stacking energy: -28.493 Base-Backbone interact. energy: -0.709 local terms energy: -62.160075 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -156.812206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.812206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.712279 (E_RNA) where: Base-Base interactions energy: -107.026 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.549 local terms energy: -54.482825 where: bonds (distance) C4'-P energy: -7.277 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -7.047 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -231.551622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.551622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.700285 (E_RNA) where: Base-Base interactions energy: -145.213 where: short stacking energy: -61.721 Base-Backbone interact. energy: -0.306 local terms energy: -86.181270 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -22.104 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -231.736955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.736955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.039850 (E_RNA) where: Base-Base interactions energy: -154.760 where: short stacking energy: -67.635 Base-Backbone interact. energy: 0.197 local terms energy: -77.476519 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -21.683 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -211.856466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.856466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.543598 (E_RNA) where: Base-Base interactions energy: -140.065 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.116 local terms energy: -74.999230 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -17.147 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -181.363434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.363434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.652756 (E_RNA) where: Base-Base interactions energy: -124.557 where: short stacking energy: -55.002 Base-Backbone interact. energy: -0.187 local terms energy: -66.365587 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -186.568041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.568041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.161082 (E_RNA) where: Base-Base interactions energy: -126.876 where: short stacking energy: -48.575 Base-Backbone interact. energy: -0.502 local terms energy: -59.783550 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -12.248 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -10.372 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: 2 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -160.817390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.817390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.435456 (E_RNA) where: Base-Base interactions energy: -110.288 where: short stacking energy: -36.495 Base-Backbone interact. energy: 0.167 local terms energy: -52.314608 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 1.618 (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: 7 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -175.155666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.155666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.935978 (E_RNA) where: Base-Base interactions energy: -123.944 where: short stacking energy: -46.755 Base-Backbone interact. energy: 2.660 local terms energy: -55.652104 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -11.989 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -157.989521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.989521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.874891 (E_RNA) where: Base-Base interactions energy: -110.077 where: short stacking energy: -39.682 Base-Backbone interact. energy: -0.154 local terms energy: -52.472721 where: bonds (distance) C4'-P energy: -4.655 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -230.755877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.755877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.169671 (E_RNA) where: Base-Base interactions energy: -156.502 where: short stacking energy: -63.683 Base-Backbone interact. energy: -0.388 local terms energy: -74.777192 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -20.166 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -231.312156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.312156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.698838 (E_RNA) where: Base-Base interactions energy: -143.465 where: short stacking energy: -60.050 Base-Backbone interact. energy: -0.357 local terms energy: -87.877363 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -18.428 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -191.024131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.024131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.517290 (E_RNA) where: Base-Base interactions energy: -122.595 where: short stacking energy: -52.585 Base-Backbone interact. energy: -0.529 local terms energy: -72.591406 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -222.883382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.883382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.252730 (E_RNA) where: Base-Base interactions energy: -151.332 where: short stacking energy: -62.610 Base-Backbone interact. energy: 1.511 local terms energy: -74.709688 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -183.047183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.047183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.159650 (E_RNA) where: Base-Base interactions energy: -128.381 where: short stacking energy: -42.032 Base-Backbone interact. energy: -1.270 local terms energy: -54.149676 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -6.580 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -178.757503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.757503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.466790 (E_RNA) where: Base-Base interactions energy: -125.687 where: short stacking energy: -46.370 Base-Backbone interact. energy: -0.628 local terms energy: -53.627470 where: bonds (distance) C4'-P energy: -7.217 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -163.091655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.232319 (E_RNA) where: Base-Base interactions energy: -104.255 where: short stacking energy: -33.796 Base-Backbone interact. energy: -1.399 local terms energy: -59.578922 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -149.031898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.031898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.799158 (E_RNA) where: Base-Base interactions energy: -100.660 where: short stacking energy: -42.374 Base-Backbone interact. energy: -0.849 local terms energy: -53.881294 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 5.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -228.888667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.888667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.153211 (E_RNA) where: Base-Base interactions energy: -154.478 where: short stacking energy: -65.255 Base-Backbone interact. energy: -0.242 local terms energy: -74.897095 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -17.219 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -208.312199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.312199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.347744 (E_RNA) where: Base-Base interactions energy: -134.215 where: short stacking energy: -55.234 Base-Backbone interact. energy: -0.262 local terms energy: -78.370912 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -215.992770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.992770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.139312 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -59.197 Base-Backbone interact. energy: -0.022 local terms energy: -67.539846 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -192.763960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.763960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.065095 (E_RNA) where: Base-Base interactions energy: -139.661 where: short stacking energy: -49.633 Base-Backbone interact. energy: -0.512 local terms energy: -52.891723 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -8.355 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: 5, replica: 3 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -215.909118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.909118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.010031 (E_RNA) where: Base-Base interactions energy: -141.767 where: short stacking energy: -56.615 Base-Backbone interact. energy: -0.393 local terms energy: -74.074870 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -162.741432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.741432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.391743 (E_RNA) where: Base-Base interactions energy: -111.640 where: short stacking energy: -29.700 Base-Backbone interact. energy: -0.560 local terms energy: -54.192027 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 3.650 (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: 2 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -169.526762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.526762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.674158 (E_RNA) where: Base-Base interactions energy: -113.958 where: short stacking energy: -35.482 Base-Backbone interact. energy: -0.941 local terms energy: -55.102435 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -157.928026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.928026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.447570 (E_RNA) where: Base-Base interactions energy: -106.597 where: short stacking energy: -44.461 Base-Backbone interact. energy: -0.600 local terms energy: -53.747058 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -0.935 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -221.603008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.603008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.353844 (E_RNA) where: Base-Base interactions energy: -145.802 where: short stacking energy: -57.719 Base-Backbone interact. energy: -0.277 local terms energy: -78.273971 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -18.432 Dist. restrs. and SS energy: 2.751 (S_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: 150 Temperature: 0.964286 Total energy: -233.776332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.776332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.832757 (E_RNA) where: Base-Base interactions energy: -157.006 where: short stacking energy: -65.023 Base-Backbone interact. energy: -0.512 local terms energy: -76.314926 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -204.455900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.455900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.765243 (E_RNA) where: Base-Base interactions energy: -141.889 where: short stacking energy: -47.860 Base-Backbone interact. energy: -1.221 local terms energy: -61.655426 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -7.530 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: 8 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -213.278598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.278598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.354556 (E_RNA) where: Base-Base interactions energy: -146.747 where: short stacking energy: -66.822 Base-Backbone interact. energy: 0.826 local terms energy: -67.432891 where: bonds (distance) C4'-P energy: -9.343 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -203.733012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.733012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.390549 (E_RNA) where: Base-Base interactions energy: -131.631 where: short stacking energy: -49.543 Base-Backbone interact. energy: -0.103 local terms energy: -74.100721 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -170.512323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.512323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.877435 (E_RNA) where: Base-Base interactions energy: -120.369 where: short stacking energy: -48.349 Base-Backbone interact. energy: 0.338 local terms energy: -53.979691 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -159.600752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.600752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.907848 (E_RNA) where: Base-Base interactions energy: -107.896 where: short stacking energy: -41.003 Base-Backbone interact. energy: -0.860 local terms energy: -55.151861 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 4.307 (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: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -165.865786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.865786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.458503 (E_RNA) where: Base-Base interactions energy: -118.160 where: short stacking energy: -43.121 Base-Backbone interact. energy: -1.182 local terms energy: -47.197897 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -221.089433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.089433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.792141 (E_RNA) where: Base-Base interactions energy: -146.271 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.516 local terms energy: -78.367253 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -229.770812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.770812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.857649 (E_RNA) where: Base-Base interactions energy: -150.369 where: short stacking energy: -64.942 Base-Backbone interact. energy: -0.452 local terms energy: -79.035942 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -16.416 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -189.931024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.931024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.610122 (E_RNA) where: Base-Base interactions energy: -126.932 where: short stacking energy: -43.277 Base-Backbone interact. energy: -1.172 local terms energy: -63.505695 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -214.324225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.324225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.420537 (E_RNA) where: Base-Base interactions energy: -147.389 where: short stacking energy: -60.172 Base-Backbone interact. energy: -0.115 local terms energy: -67.916732 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -9.702 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -16.427 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -200.770822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.770822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.263986 (E_RNA) where: Base-Base interactions energy: -133.078 where: short stacking energy: -45.803 Base-Backbone interact. energy: 1.353 local terms energy: -69.539007 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -13.633 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -18.343 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: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -174.149555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.149555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.268286 (E_RNA) where: Base-Base interactions energy: -109.656 where: short stacking energy: -43.381 Base-Backbone interact. energy: -0.688 local terms energy: -66.923532 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -168.386870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.386870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.691711 (E_RNA) where: Base-Base interactions energy: -104.946 where: short stacking energy: -46.566 Base-Backbone interact. energy: -1.929 local terms energy: -63.816589 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -130.119317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.119317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.478075 (E_RNA) where: Base-Base interactions energy: -81.012 where: short stacking energy: -31.959 Base-Backbone interact. energy: 0.154 local terms energy: -51.619848 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -10.000 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 2.359 (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: 152 Temperature: 0.900000 Total energy: -234.484441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.484441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.934655 (E_RNA) where: Base-Base interactions energy: -153.909 where: short stacking energy: -69.100 Base-Backbone interact. energy: 0.045 local terms energy: -81.070897 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -19.084 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: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -202.356718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.356718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.138917 (E_RNA) where: Base-Base interactions energy: -137.446 where: short stacking energy: -51.612 Base-Backbone interact. energy: -0.750 local terms energy: -68.222503 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -214.709543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.709543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.394176 (E_RNA) where: Base-Base interactions energy: -138.163 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.184 local terms energy: -77.257313 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.685 (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: 6 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -184.561108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.561108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.375313 (E_RNA) where: Base-Base interactions energy: -128.777 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.044 local terms energy: -56.554184 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -151.900333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.900333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.897599 (E_RNA) where: Base-Base interactions energy: -100.318 where: short stacking energy: -35.629 Base-Backbone interact. energy: -0.817 local terms energy: -58.762485 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 7.997 (S_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: 152 Temperature: 1.221429 Total energy: -203.732785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.732785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.849076 (E_RNA) where: Base-Base interactions energy: -131.657 where: short stacking energy: -51.234 Base-Backbone interact. energy: -0.160 local terms energy: -72.106957 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -14.708 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -116.939171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.939171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.851898 (E_RNA) where: Base-Base interactions energy: -73.990 where: short stacking energy: -20.677 Base-Backbone interact. energy: -0.678 local terms energy: -51.183360 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -159.721533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.721533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.057211 (E_RNA) where: Base-Base interactions energy: -111.609 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.401 local terms energy: -50.047673 where: bonds (distance) C4'-P energy: -8.367 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -10.286 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -230.300547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.300547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.311636 (E_RNA) where: Base-Base interactions energy: -153.147 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.167 local terms energy: -76.997867 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -226.482707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.482707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.646500 (E_RNA) where: Base-Base interactions energy: -147.993 where: short stacking energy: -65.045 Base-Backbone interact. energy: -0.141 local terms energy: -78.710300 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -200.541948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.541948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.865215 (E_RNA) where: Base-Base interactions energy: -133.252 where: short stacking energy: -51.258 Base-Backbone interact. energy: 0.692 local terms energy: -70.997812 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -204.465354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.465354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.030012 (E_RNA) where: Base-Base interactions energy: -140.554 where: short stacking energy: -48.322 Base-Backbone interact. energy: -0.008 local terms energy: -64.467994 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -9.898 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: 1 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -175.663573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.663573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.911528 (E_RNA) where: Base-Base interactions energy: -110.757 where: short stacking energy: -40.647 Base-Backbone interact. energy: -0.441 local terms energy: -67.714108 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 3.248 (S_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: 153 Temperature: 1.221429 Total energy: -188.707122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.707122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.193602 (E_RNA) where: Base-Base interactions energy: -120.766 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.123 local terms energy: -68.304414 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -131.307934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.307934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.632836 (E_RNA) where: Base-Base interactions energy: -78.649 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.405 local terms energy: -59.625318 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -136.045647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.045647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.578524 (E_RNA) where: Base-Base interactions energy: -93.632 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.785 local terms energy: -51.124321 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -234.144561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.144561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.936223 (E_RNA) where: Base-Base interactions energy: -157.241 where: short stacking energy: -64.307 Base-Backbone interact. energy: -0.223 local terms energy: -77.934390 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -15.038 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -228.339406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.339406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.584880 (E_RNA) where: Base-Base interactions energy: -149.726 where: short stacking energy: -61.562 Base-Backbone interact. energy: -0.114 local terms energy: -78.744884 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -205.720298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.720298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.938568 (E_RNA) where: Base-Base interactions energy: -129.324 where: short stacking energy: -46.896 Base-Backbone interact. energy: 0.288 local terms energy: -76.902411 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -184.922301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.922301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.691990 (E_RNA) where: Base-Base interactions energy: -119.630 where: short stacking energy: -55.176 Base-Backbone interact. energy: 0.827 local terms energy: -71.019128 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -196.129401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.129401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.904579 (E_RNA) where: Base-Base interactions energy: -131.253 where: short stacking energy: -53.183 Base-Backbone interact. energy: -0.045 local terms energy: -65.606155 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.775 (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: 1 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -167.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.435077 (E_RNA) where: Base-Base interactions energy: -114.115 where: short stacking energy: -44.615 Base-Backbone interact. energy: 1.044 local terms energy: -56.584583 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -150.862897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.862897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.115249 (E_RNA) where: Base-Base interactions energy: -91.656 where: short stacking energy: -27.230 Base-Backbone interact. energy: -1.258 local terms energy: -60.201456 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -142.499393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.499393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.514422 (E_RNA) where: Base-Base interactions energy: -95.177 where: short stacking energy: -37.749 Base-Backbone interact. energy: -0.741 local terms energy: -53.112604 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -229.995010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.995010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.103849 (E_RNA) where: Base-Base interactions energy: -152.977 where: short stacking energy: -59.937 Base-Backbone interact. energy: -0.061 local terms energy: -77.169515 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -206.899654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.899654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.943545 (E_RNA) where: Base-Base interactions energy: -136.741 where: short stacking energy: -49.230 Base-Backbone interact. energy: -0.628 local terms energy: -69.574904 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -210.639189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.639189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.920063 (E_RNA) where: Base-Base interactions energy: -141.900 where: short stacking energy: -53.086 Base-Backbone interact. energy: -0.126 local terms energy: -69.256441 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -208.684682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.684682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.129470 (E_RNA) where: Base-Base interactions energy: -132.899 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.196 local terms energy: -76.034850 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -15.874 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: 4 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -173.748906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.748906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.539937 (E_RNA) where: Base-Base interactions energy: -105.029 where: short stacking energy: -41.105 Base-Backbone interact. energy: -0.516 local terms energy: -72.701151 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -174.336968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.336968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.810636 (E_RNA) where: Base-Base interactions energy: -114.292 where: short stacking energy: -39.034 Base-Backbone interact. energy: -1.376 local terms energy: -61.347343 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -7.271 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -144.058478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.058478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.050571 (E_RNA) where: Base-Base interactions energy: -106.532 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.807 local terms energy: -40.711096 where: bonds (distance) C4'-P energy: -11.561 bonds (distance) P-C4' energy: -5.133 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -1.557 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -140.108299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.108299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.577394 (E_RNA) where: Base-Base interactions energy: -88.884 where: short stacking energy: -31.946 Base-Backbone interact. energy: -0.621 local terms energy: -52.300451 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -10.215 flat angles C4'-P-C4' energy: -7.377 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -212.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.235156 (E_RNA) where: Base-Base interactions energy: -135.910 where: short stacking energy: -48.377 Base-Backbone interact. energy: -1.600 local terms energy: -75.725982 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -12.734 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: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -215.801879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.801879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.080106 (E_RNA) where: Base-Base interactions energy: -140.094 where: short stacking energy: -54.323 Base-Backbone interact. energy: -0.260 local terms energy: -76.412377 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -204.352320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.352320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.417065 (E_RNA) where: Base-Base interactions energy: -138.092 where: short stacking energy: -58.070 Base-Backbone interact. energy: -0.174 local terms energy: -67.150707 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -17.367 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -214.352944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.352944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.950047 (E_RNA) where: Base-Base interactions energy: -139.229 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.032 local terms energy: -75.688594 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -13.482 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -186.130257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.130257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.205575 (E_RNA) where: Base-Base interactions energy: -128.887 where: short stacking energy: -44.451 Base-Backbone interact. energy: -0.418 local terms energy: -59.622436 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -182.074914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.074914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.079775 (E_RNA) where: Base-Base interactions energy: -129.094 where: short stacking energy: -48.825 Base-Backbone interact. energy: 0.029 local terms energy: -55.014098 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -144.669671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.669671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.310866 (E_RNA) where: Base-Base interactions energy: -90.198 where: short stacking energy: -34.311 Base-Backbone interact. energy: -1.042 local terms energy: -56.070505 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -104.568119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.568119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.822594 (E_RNA) where: Base-Base interactions energy: -67.026 where: short stacking energy: -23.558 Base-Backbone interact. energy: -0.441 local terms energy: -47.356000 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: 3.523 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -217.721907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.721907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.772703 (E_RNA) where: Base-Base interactions energy: -140.262 where: short stacking energy: -54.774 Base-Backbone interact. energy: 0.500 local terms energy: -78.010636 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -15.066 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: 3 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -222.275655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.275655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.204815 (E_RNA) where: Base-Base interactions energy: -144.132 where: short stacking energy: -63.951 Base-Backbone interact. energy: -0.175 local terms energy: -79.897776 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -17.472 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -200.436015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.436015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.795743 (E_RNA) where: Base-Base interactions energy: -128.443 where: short stacking energy: -46.536 Base-Backbone interact. energy: -0.335 local terms energy: -72.017407 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -224.278880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.278880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.569345 (E_RNA) where: Base-Base interactions energy: -146.536 where: short stacking energy: -61.241 Base-Backbone interact. energy: -0.089 local terms energy: -78.904853 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -186.544850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.544850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.364038 (E_RNA) where: Base-Base interactions energy: -125.037 where: short stacking energy: -44.664 Base-Backbone interact. energy: 0.075 local terms energy: -63.401348 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -158.012264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.012264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.353081 (E_RNA) where: Base-Base interactions energy: -97.326 where: short stacking energy: -35.904 Base-Backbone interact. energy: -1.100 local terms energy: -65.927353 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -169.588963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.588963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.706661 (E_RNA) where: Base-Base interactions energy: -107.002 where: short stacking energy: -37.687 Base-Backbone interact. energy: -1.631 local terms energy: -62.074016 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -116.051814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.051814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.259198 (E_RNA) where: Base-Base interactions energy: -69.239 where: short stacking energy: -21.409 Base-Backbone interact. energy: -0.707 local terms energy: -55.312792 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 9.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -221.804594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.804594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.313726 (E_RNA) where: Base-Base interactions energy: -142.383 where: short stacking energy: -64.583 Base-Backbone interact. energy: -0.006 local terms energy: -81.924104 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -18.586 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -216.295891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.295891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.376754 (E_RNA) where: Base-Base interactions energy: -143.733 where: short stacking energy: -54.001 Base-Backbone interact. energy: -1.045 local terms energy: -71.644413 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -202.426510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.426510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.881772 (E_RNA) where: Base-Base interactions energy: -131.897 where: short stacking energy: -51.507 Base-Backbone interact. energy: -0.137 local terms energy: -71.848156 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -11.864 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -215.040011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.040011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.295095 (E_RNA) where: Base-Base interactions energy: -139.465 where: short stacking energy: -56.879 Base-Backbone interact. energy: -0.073 local terms energy: -75.756891 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -9.804 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: 158 Temperature: 1.157143 Total energy: -143.847165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.847165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.216628 (E_RNA) where: Base-Base interactions energy: -93.150 where: short stacking energy: -28.034 Base-Backbone interact. energy: -0.817 local terms energy: -51.249532 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -6.761 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -169.248720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.248720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.194633 (E_RNA) where: Base-Base interactions energy: -114.300 where: short stacking energy: -36.089 Base-Backbone interact. energy: 3.049 local terms energy: -58.943803 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -162.866213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.866213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.810065 (E_RNA) where: Base-Base interactions energy: -108.489 where: short stacking energy: -37.930 Base-Backbone interact. energy: -1.185 local terms energy: -60.135732 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 6.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -112.334213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.334213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.974944 (E_RNA) where: Base-Base interactions energy: -69.712 where: short stacking energy: -23.377 Base-Backbone interact. energy: -0.986 local terms energy: -48.276633 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -12.180 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -231.007075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.007075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.071160 (E_RNA) where: Base-Base interactions energy: -153.013 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.087 local terms energy: -79.567078 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -16.468 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -213.834423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.834423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.160528 (E_RNA) where: Base-Base interactions energy: -140.401 where: short stacking energy: -57.172 Base-Backbone interact. energy: -0.216 local terms energy: -73.543152 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -200.266248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.266248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.419832 (E_RNA) where: Base-Base interactions energy: -135.854 where: short stacking energy: -45.259 Base-Backbone interact. energy: -0.763 local terms energy: -63.802503 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -11.911 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: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -224.365001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.365001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706440 (E_RNA) where: Base-Base interactions energy: -148.333 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.021 local terms energy: -76.351997 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -15.408 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -144.460702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.460702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.228466 (E_RNA) where: Base-Base interactions energy: -98.017 where: short stacking energy: -31.875 Base-Backbone interact. energy: 1.650 local terms energy: -53.861753 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -183.958217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.958217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.931803 (E_RNA) where: Base-Base interactions energy: -117.617 where: short stacking energy: -47.231 Base-Backbone interact. energy: -2.801 local terms energy: -71.711771 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -13.922 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -13.907 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -173.302142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.302142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.826446 (E_RNA) where: Base-Base interactions energy: -115.468 where: short stacking energy: -46.681 Base-Backbone interact. energy: 0.288 local terms energy: -61.646186 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -11.384 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -100.233995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.233995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.594763 (E_RNA) where: Base-Base interactions energy: -63.170 where: short stacking energy: -19.545 Base-Backbone interact. energy: -0.512 local terms energy: -45.912822 where: bonds (distance) C4'-P energy: -11.168 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 9.361 (S_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: 160 Temperature: 0.900000 Total energy: -225.103620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.103620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.771319 (E_RNA) where: Base-Base interactions energy: -153.249 where: short stacking energy: -62.058 Base-Backbone interact. energy: -0.216 local terms energy: -72.305926 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -228.858060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.858060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.964798 (E_RNA) where: Base-Base interactions energy: -155.292 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.080 local terms energy: -74.058110 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -18.742 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -235.399798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.399798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.668020 (E_RNA) where: Base-Base interactions energy: -149.074 where: short stacking energy: -63.181 Base-Backbone interact. energy: -0.063 local terms energy: -87.248061 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -200.248666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.248666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.230826 (E_RNA) where: Base-Base interactions energy: -131.639 where: short stacking energy: -43.914 Base-Backbone interact. energy: -1.355 local terms energy: -68.236406 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -173.769533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.769533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.664715 (E_RNA) where: Base-Base interactions energy: -114.668 where: short stacking energy: -40.481 Base-Backbone interact. energy: 1.916 local terms energy: -65.855671 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -146.241234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.241234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.817436 (E_RNA) where: Base-Base interactions energy: -93.313 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.897 local terms energy: -55.607727 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -8.990 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -160.378761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.378761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.405223 (E_RNA) where: Base-Base interactions energy: -119.720 where: short stacking energy: -47.974 Base-Backbone interact. energy: 0.508 local terms energy: -45.193532 where: bonds (distance) C4'-P energy: -8.578 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -120.460979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.460979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.386785 (E_RNA) where: Base-Base interactions energy: -83.395 where: short stacking energy: -26.057 Base-Backbone interact. energy: -0.239 local terms energy: -45.752125 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -219.710833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.710833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.673936 (E_RNA) where: Base-Base interactions energy: -144.130 where: short stacking energy: -57.363 Base-Backbone interact. energy: -0.022 local terms energy: -76.521660 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -227.911845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.911845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.334124 (E_RNA) where: Base-Base interactions energy: -147.899 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.201 local terms energy: -80.233648 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -225.107472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.107472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.277119 (E_RNA) where: Base-Base interactions energy: -148.581 where: short stacking energy: -62.415 Base-Backbone interact. energy: -0.045 local terms energy: -81.305922 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -200.618289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.618289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.418976 (E_RNA) where: Base-Base interactions energy: -141.846 where: short stacking energy: -55.510 Base-Backbone interact. energy: -2.392 local terms energy: -57.180084 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -10.381 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -12.905 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: 1 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -171.591693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.591693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.048569 (E_RNA) where: Base-Base interactions energy: -116.228 where: short stacking energy: -41.928 Base-Backbone interact. energy: 0.911 local terms energy: -61.731435 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.231 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -141.097978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.097978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.869702 (E_RNA) where: Base-Base interactions energy: -87.486 where: short stacking energy: -35.613 Base-Backbone interact. energy: -0.823 local terms energy: -57.561261 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -10.971 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 4.772 (S_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: 161 Temperature: 1.285714 Total energy: -158.705121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.705121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.793892 (E_RNA) where: Base-Base interactions energy: -104.663 where: short stacking energy: -32.208 Base-Backbone interact. energy: -0.859 local terms energy: -57.344250 where: bonds (distance) C4'-P energy: -10.912 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -6.838 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -136.478711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.478711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.507616 (E_RNA) where: Base-Base interactions energy: -85.400 where: short stacking energy: -34.339 Base-Backbone interact. energy: -0.053 local terms energy: -62.054735 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 11.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -233.213635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.607548 (E_RNA) where: Base-Base interactions energy: -151.196 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.240 local terms energy: -82.171013 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -210.928257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.928257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.317294 (E_RNA) where: Base-Base interactions energy: -139.796 where: short stacking energy: -53.935 Base-Backbone interact. energy: -0.434 local terms energy: -71.086975 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -212.658791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.658791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.916892 (E_RNA) where: Base-Base interactions energy: -142.777 where: short stacking energy: -47.580 Base-Backbone interact. energy: -1.291 local terms energy: -69.848488 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -209.791311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.791311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.091534 (E_RNA) where: Base-Base interactions energy: -145.314 where: short stacking energy: -60.682 Base-Backbone interact. energy: -0.080 local terms energy: -68.225669 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -8.907 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -17.161 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -170.672697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.672697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.375458 (E_RNA) where: Base-Base interactions energy: -114.146 where: short stacking energy: -43.875 Base-Backbone interact. energy: -0.788 local terms energy: -57.441411 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -9.790 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: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -136.913024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.285449 (E_RNA) where: Base-Base interactions energy: -87.235 where: short stacking energy: -28.348 Base-Backbone interact. energy: -0.644 local terms energy: -52.066294 where: bonds (distance) C4'-P energy: -7.404 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -136.264574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.264574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.623039 (E_RNA) where: Base-Base interactions energy: -86.494 where: short stacking energy: -32.196 Base-Backbone interact. energy: -0.051 local terms energy: -58.077604 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -157.394494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.394494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.979630 (E_RNA) where: Base-Base interactions energy: -109.965 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.649 local terms energy: -54.013769 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -5.779 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -229.153079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.368500 (E_RNA) where: Base-Base interactions energy: -153.227 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.264 local terms energy: -75.876863 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -19.401 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -221.838700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.838700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.426778 (E_RNA) where: Base-Base interactions energy: -145.782 where: short stacking energy: -57.564 Base-Backbone interact. energy: -1.330 local terms energy: -75.315048 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -14.203 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -198.296492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.296492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.402362 (E_RNA) where: Base-Base interactions energy: -129.315 where: short stacking energy: -47.784 Base-Backbone interact. energy: 1.019 local terms energy: -70.106134 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -8.986 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: 163 Temperature: 1.092857 Total energy: -179.511735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.511735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.568708 (E_RNA) where: Base-Base interactions energy: -120.056 where: short stacking energy: -41.524 Base-Backbone interact. energy: -0.013 local terms energy: -62.741563 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -203.879798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.879798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.073601 (E_RNA) where: Base-Base interactions energy: -141.238 where: short stacking energy: -58.730 Base-Backbone interact. energy: -0.094 local terms energy: -65.126338 where: bonds (distance) C4'-P energy: -8.846 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -135.254043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.254043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.488712 (E_RNA) where: Base-Base interactions energy: -86.671 where: short stacking energy: -30.850 Base-Backbone interact. energy: -0.670 local terms energy: -50.148344 where: bonds (distance) C4'-P energy: -4.190 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -9.925 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -150.150070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.150070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.696997 (E_RNA) where: Base-Base interactions energy: -106.473 where: short stacking energy: -34.078 Base-Backbone interact. energy: -1.055 local terms energy: -49.457274 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -3.190 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -143.586531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.586531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.652660 (E_RNA) where: Base-Base interactions energy: -92.927 where: short stacking energy: -41.011 Base-Backbone interact. energy: -0.490 local terms energy: -62.346009 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -11.463 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -221.632283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.632283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.864055 (E_RNA) where: Base-Base interactions energy: -149.125 where: short stacking energy: -58.351 Base-Backbone interact. energy: -1.166 local terms energy: -71.573043 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -13.535 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: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -227.634374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.634374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.810379 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -62.963 Base-Backbone interact. energy: -0.015 local terms energy: -77.347568 where: bonds (distance) C4'-P energy: -9.668 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -200.288171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.288171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.485321 (E_RNA) where: Base-Base interactions energy: -132.461 where: short stacking energy: -55.179 Base-Backbone interact. energy: -0.011 local terms energy: -69.013879 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 1.197 (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: 1 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -172.884694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.884694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.665348 (E_RNA) where: Base-Base interactions energy: -112.854 where: short stacking energy: -45.964 Base-Backbone interact. energy: -0.620 local terms energy: -61.689542 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -204.827219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.827219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.619137 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -56.817 Base-Backbone interact. energy: -0.658 local terms energy: -69.512026 where: bonds (distance) C4'-P energy: -7.809 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -146.008618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.008618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.861697 (E_RNA) where: Base-Base interactions energy: -99.153 where: short stacking energy: -41.964 Base-Backbone interact. energy: -0.982 local terms energy: -51.770146 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -6.126 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 5.853 (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: 164 Temperature: 1.285714 Total energy: -141.729435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.729435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.866554 (E_RNA) where: Base-Base interactions energy: -91.299 where: short stacking energy: -31.886 Base-Backbone interact. energy: -0.528 local terms energy: -61.746566 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 11.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -153.542842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.542842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.520015 (E_RNA) where: Base-Base interactions energy: -94.300 where: short stacking energy: -40.249 Base-Backbone interact. energy: -0.844 local terms energy: -64.376697 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -11.518 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -219.015456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.015456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.112844 (E_RNA) where: Base-Base interactions energy: -148.892 where: short stacking energy: -55.937 Base-Backbone interact. energy: 0.743 local terms energy: -71.091522 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -15.132 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -233.034577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.034577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.210980 (E_RNA) where: Base-Base interactions energy: -150.200 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.100 local terms energy: -82.910447 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -206.950857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.950857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.383693 (E_RNA) where: Base-Base interactions energy: -136.664 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.252 local terms energy: -70.468457 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -183.883377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.883377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.906775 (E_RNA) where: Base-Base interactions energy: -121.186 where: short stacking energy: -41.881 Base-Backbone interact. energy: -0.885 local terms energy: -63.994971 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -3.938 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -196.835697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.835697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.983093 (E_RNA) where: Base-Base interactions energy: -134.810 where: short stacking energy: -54.051 Base-Backbone interact. energy: -0.141 local terms energy: -63.120189 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -133.978451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.978451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.975252 (E_RNA) where: Base-Base interactions energy: -84.644 where: short stacking energy: -26.062 Base-Backbone interact. energy: 0.294 local terms energy: -57.625652 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 7.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -148.491366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.491366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.876798 (E_RNA) where: Base-Base interactions energy: -98.014 where: short stacking energy: -39.677 Base-Backbone interact. energy: -1.949 local terms energy: -52.913673 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -127.262618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.262618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.176330 (E_RNA) where: Base-Base interactions energy: -87.383 where: short stacking energy: -33.699 Base-Backbone interact. energy: -0.396 local terms energy: -48.625134 where: bonds (distance) C4'-P energy: -6.561 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -242.356952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.356952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.515738 (E_RNA) where: Base-Base interactions energy: -152.527 where: short stacking energy: -67.871 Base-Backbone interact. energy: -0.570 local terms energy: -89.417983 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -210.706388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.706388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.786615 (E_RNA) where: Base-Base interactions energy: -143.079 where: short stacking energy: -46.719 Base-Backbone interact. energy: -1.239 local terms energy: -66.468604 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -214.140138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.140138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.556958 (E_RNA) where: Base-Base interactions energy: -142.605 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.098 local terms energy: -71.853947 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -16.694 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: 1 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -194.065257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.065257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.356495 (E_RNA) where: Base-Base interactions energy: -130.739 where: short stacking energy: -48.317 Base-Backbone interact. energy: -0.937 local terms energy: -62.775502 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -10.584 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -198.969788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.969788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.990330 (E_RNA) where: Base-Base interactions energy: -132.788 where: short stacking energy: -54.094 Base-Backbone interact. energy: -0.156 local terms energy: -68.779185 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -11.585 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.978 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -143.760766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.760766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.727142 (E_RNA) where: Base-Base interactions energy: -104.417 where: short stacking energy: -40.116 Base-Backbone interact. energy: -0.520 local terms energy: -43.757911 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -4.199 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -131.505222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.505222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.521804 (E_RNA) where: Base-Base interactions energy: -87.641 where: short stacking energy: -32.574 Base-Backbone interact. energy: 0.113 local terms energy: -48.993104 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -11.446 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -130.812162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.812162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.022810 (E_RNA) where: Base-Base interactions energy: -86.625 where: short stacking energy: -32.335 Base-Backbone interact. energy: -0.986 local terms energy: -50.412493 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -225.009310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.009310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.205608 (E_RNA) where: Base-Base interactions energy: -147.897 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.068 local terms energy: -77.991050 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -225.559348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.559348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.834005 (E_RNA) where: Base-Base interactions energy: -147.963 where: short stacking energy: -60.354 Base-Backbone interact. energy: -0.118 local terms energy: -77.753746 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -201.645202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.645202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.577325 (E_RNA) where: Base-Base interactions energy: -123.585 where: short stacking energy: -42.304 Base-Backbone interact. energy: -1.381 local terms energy: -77.646434 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 0.932 (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: 3 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -186.388214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.388214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.425569 (E_RNA) where: Base-Base interactions energy: -124.041 where: short stacking energy: -36.427 Base-Backbone interact. energy: -0.180 local terms energy: -63.749637 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -193.845397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.845397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.956418 (E_RNA) where: Base-Base interactions energy: -133.163 where: short stacking energy: -43.298 Base-Backbone interact. energy: -0.553 local terms energy: -61.389470 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -10.674 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -133.005791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.005791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.767797 (E_RNA) where: Base-Base interactions energy: -92.297 where: short stacking energy: -37.428 Base-Backbone interact. energy: -0.445 local terms energy: -48.025636 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -146.641716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.641716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.754775 (E_RNA) where: Base-Base interactions energy: -112.891 where: short stacking energy: -35.989 Base-Backbone interact. energy: 2.397 local terms energy: -40.260149 where: bonds (distance) C4'-P energy: -4.920 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -125.062385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.062385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.657358 (E_RNA) where: Base-Base interactions energy: -81.692 where: short stacking energy: -26.445 Base-Backbone interact. energy: 0.024 local terms energy: -47.326415 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -225.414827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.414827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.564713 (E_RNA) where: Base-Base interactions energy: -151.014 where: short stacking energy: -59.239 Base-Backbone interact. energy: -0.122 local terms energy: -75.427886 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -222.449523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.449523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.032527 (E_RNA) where: Base-Base interactions energy: -142.954 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.196 local terms energy: -79.882077 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -11.470 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -207.013208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.013208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.437964 (E_RNA) where: Base-Base interactions energy: -133.695 where: short stacking energy: -49.648 Base-Backbone interact. energy: -0.768 local terms energy: -72.974639 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -192.099531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.099531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.991665 (E_RNA) where: Base-Base interactions energy: -124.034 where: short stacking energy: -53.288 Base-Backbone interact. energy: 2.877 local terms energy: -74.340583 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -192.374754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.374754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.037494 (E_RNA) where: Base-Base interactions energy: -130.544 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.400 local terms energy: -62.094324 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -12.188 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -14.411 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: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -144.479494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.479494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.035722 (E_RNA) where: Base-Base interactions energy: -93.803 where: short stacking energy: -35.924 Base-Backbone interact. energy: 2.274 local terms energy: -58.506988 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -128.708079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.708079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.521499 (E_RNA) where: Base-Base interactions energy: -90.628 where: short stacking energy: -25.951 Base-Backbone interact. energy: -0.043 local terms energy: -46.850161 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -2.507 tors. eta vs tors. theta energy: -3.359 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -134.544990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.544990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.195159 (E_RNA) where: Base-Base interactions energy: -105.401 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.408 local terms energy: -34.386356 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -8.022 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -3.794 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: 1, replica: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -219.509574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.509574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.721993 (E_RNA) where: Base-Base interactions energy: -145.250 where: short stacking energy: -60.411 Base-Backbone interact. energy: -0.105 local terms energy: -74.366873 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -14.626 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -219.630547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.630547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.918855 (E_RNA) where: Base-Base interactions energy: -138.528 where: short stacking energy: -49.816 Base-Backbone interact. energy: -1.959 local terms energy: -79.431176 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -15.193 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: 169 Temperature: 1.028571 Total energy: -210.478305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.478305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.671611 (E_RNA) where: Base-Base interactions energy: -143.622 where: short stacking energy: -66.193 Base-Backbone interact. energy: -0.108 local terms energy: -68.432978 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -191.549356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.549356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.661644 (E_RNA) where: Base-Base interactions energy: -132.742 where: short stacking energy: -46.271 Base-Backbone interact. energy: -1.753 local terms energy: -57.166407 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -10.655 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -189.708816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.708816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.525037 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -51.221 Base-Backbone interact. energy: -0.155 local terms energy: -67.910119 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -13.438 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -140.095658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.095658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.526471 (E_RNA) where: Base-Base interactions energy: -92.571 where: short stacking energy: -31.902 Base-Backbone interact. energy: 0.439 local terms energy: -51.395346 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -6.946 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -5.205 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: 2 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -152.502204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.502204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.542721 (E_RNA) where: Base-Base interactions energy: -102.395 where: short stacking energy: -42.659 Base-Backbone interact. energy: -0.278 local terms energy: -50.870385 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: 0.591 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -130.564843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.564843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.919648 (E_RNA) where: Base-Base interactions energy: -78.589 where: short stacking energy: -25.367 Base-Backbone interact. energy: -0.918 local terms energy: -59.579935 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -4.402 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -222.492594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.492594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.395701 (E_RNA) where: Base-Base interactions energy: -140.572 where: short stacking energy: -55.132 Base-Backbone interact. energy: -0.863 local terms energy: -81.960759 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 0.903 (S_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: 170 Temperature: 0.964286 Total energy: -224.206379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.206379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.261682 (E_RNA) where: Base-Base interactions energy: -146.606 where: short stacking energy: -56.692 Base-Backbone interact. energy: -0.099 local terms energy: -77.557042 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -20.479 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: 5 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -212.469435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.469435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.069902 (E_RNA) where: Base-Base interactions energy: -139.931 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.076 local terms energy: -74.869885 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -208.625719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.625719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.731956 (E_RNA) where: Base-Base interactions energy: -135.998 where: short stacking energy: -47.204 Base-Backbone interact. energy: 1.209 local terms energy: -73.942436 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -11.135 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -191.336335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.336335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.406320 (E_RNA) where: Base-Base interactions energy: -125.254 where: short stacking energy: -43.183 Base-Backbone interact. energy: -0.271 local terms energy: -67.309949 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 1.070 (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: 7 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -163.343578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.343578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.039274 (E_RNA) where: Base-Base interactions energy: -108.846 where: short stacking energy: -45.031 Base-Backbone interact. energy: 0.120 local terms energy: -57.313528 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -155.485355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.485355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.261424 (E_RNA) where: Base-Base interactions energy: -101.818 where: short stacking energy: -31.313 Base-Backbone interact. energy: -0.273 local terms energy: -54.170139 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -129.448433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.448433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.667629 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.188 local terms energy: -58.617953 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -223.296194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.296194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.682430 (E_RNA) where: Base-Base interactions energy: -150.247 where: short stacking energy: -52.527 Base-Backbone interact. energy: -0.594 local terms energy: -73.841194 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -14.430 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: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -222.573026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.573026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.827430 (E_RNA) where: Base-Base interactions energy: -148.367 where: short stacking energy: -59.854 Base-Backbone interact. energy: -0.252 local terms energy: -75.808198 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -13.063 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -210.084838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.084838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.550060 (E_RNA) where: Base-Base interactions energy: -143.487 where: short stacking energy: -66.183 Base-Backbone interact. energy: -0.880 local terms energy: -66.182199 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -217.047479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.047479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.452406 (E_RNA) where: Base-Base interactions energy: -141.828 where: short stacking energy: -60.079 Base-Backbone interact. energy: -0.273 local terms energy: -75.562282 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.405 (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: 1 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -194.161778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.161778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.189115 (E_RNA) where: Base-Base interactions energy: -124.871 where: short stacking energy: -49.439 Base-Backbone interact. energy: -1.213 local terms energy: -69.259794 where: bonds (distance) C4'-P energy: -15.992 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -13.545 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -158.195132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.195132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.191978 (E_RNA) where: Base-Base interactions energy: -106.169 where: short stacking energy: -38.763 Base-Backbone interact. energy: 0.942 local terms energy: -55.964969 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -161.039667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.039667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.301345 (E_RNA) where: Base-Base interactions energy: -104.845 where: short stacking energy: -45.199 Base-Backbone interact. energy: -0.322 local terms energy: -60.669468 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -141.730071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.730071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.142493 (E_RNA) where: Base-Base interactions energy: -92.520 where: short stacking energy: -35.878 Base-Backbone interact. energy: -0.629 local terms energy: -55.994295 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -247.771775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.771775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.842154 (E_RNA) where: Base-Base interactions energy: -164.432 where: short stacking energy: -77.300 Base-Backbone interact. energy: 0.612 local terms energy: -84.413525 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.070 (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: 6 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -214.068083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.068083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.419668 (E_RNA) where: Base-Base interactions energy: -137.846 where: short stacking energy: -50.536 Base-Backbone interact. energy: -1.631 local terms energy: -78.720490 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -232.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.361928 (E_RNA) where: Base-Base interactions energy: -152.362 where: short stacking energy: -73.147 Base-Backbone interact. energy: -0.129 local terms energy: -81.290458 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -207.666148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.666148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.952751 (E_RNA) where: Base-Base interactions energy: -137.066 where: short stacking energy: -58.772 Base-Backbone interact. energy: 0.268 local terms energy: -71.154531 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -190.166115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.166115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.760565 (E_RNA) where: Base-Base interactions energy: -127.785 where: short stacking energy: -46.858 Base-Backbone interact. energy: -0.763 local terms energy: -62.887762 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -166.598366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.598366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.571690 (E_RNA) where: Base-Base interactions energy: -100.645 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.499 local terms energy: -66.426705 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -150.699794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.699794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.817724 (E_RNA) where: Base-Base interactions energy: -102.828 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.568 local terms energy: -52.422212 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -169.972762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.972762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.830049 (E_RNA) where: Base-Base interactions energy: -127.688 where: short stacking energy: -48.809 Base-Backbone interact. energy: -0.349 local terms energy: -46.697154 where: bonds (distance) C4'-P energy: -4.151 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -242.698702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.698702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.892093 (E_RNA) where: Base-Base interactions energy: -159.970 where: short stacking energy: -73.673 Base-Backbone interact. energy: -0.209 local terms energy: -82.713260 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -20.177 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: 3 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -241.439280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.439280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.800951 (E_RNA) where: Base-Base interactions energy: -159.323 where: short stacking energy: -70.135 Base-Backbone interact. energy: -0.224 local terms energy: -82.254047 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -20.191 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -210.439017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.439017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.506260 (E_RNA) where: Base-Base interactions energy: -141.746 where: short stacking energy: -53.257 Base-Backbone interact. energy: -1.858 local terms energy: -69.769239 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -12.283 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -171.742989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.742989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.290488 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -43.576 Base-Backbone interact. energy: -1.346 local terms energy: -58.803375 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -206.433451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.433451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.673837 (E_RNA) where: Base-Base interactions energy: -135.652 where: short stacking energy: -59.358 Base-Backbone interact. energy: -0.426 local terms energy: -70.621549 where: bonds (distance) C4'-P energy: -10.224 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -151.708080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.708080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.039629 (E_RNA) where: Base-Base interactions energy: -96.627 where: short stacking energy: -36.903 Base-Backbone interact. energy: -0.388 local terms energy: -57.024553 where: bonds (distance) C4'-P energy: -8.478 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -128.416430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.416430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.933081 (E_RNA) where: Base-Base interactions energy: -85.289 where: short stacking energy: -34.283 Base-Backbone interact. energy: -0.499 local terms energy: -48.145149 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -2.861 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -160.451773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.451773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.801527 (E_RNA) where: Base-Base interactions energy: -104.828 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.541 local terms energy: -60.261162 where: bonds (distance) C4'-P energy: -6.066 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -234.874170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.874170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.022645 (E_RNA) where: Base-Base interactions energy: -161.324 where: short stacking energy: -69.542 Base-Backbone interact. energy: -0.057 local terms energy: -73.641312 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -9.430 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -227.559203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.559203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.982766 (E_RNA) where: Base-Base interactions energy: -145.755 where: short stacking energy: -63.880 Base-Backbone interact. energy: -0.311 local terms energy: -82.592586 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -180.570020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.570020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.037925 (E_RNA) where: Base-Base interactions energy: -117.914 where: short stacking energy: -41.979 Base-Backbone interact. energy: 0.188 local terms energy: -65.172017 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -176.960618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.960618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.162372 (E_RNA) where: Base-Base interactions energy: -122.220 where: short stacking energy: -47.880 Base-Backbone interact. energy: -1.667 local terms energy: -54.139026 where: bonds (distance) C4'-P energy: -11.074 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -191.425642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.425642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.362648 (E_RNA) where: Base-Base interactions energy: -128.798 where: short stacking energy: -49.452 Base-Backbone interact. energy: 1.807 local terms energy: -66.371496 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 1.937 (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: 4 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -147.858376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.858376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.415759 (E_RNA) where: Base-Base interactions energy: -93.332 where: short stacking energy: -32.687 Base-Backbone interact. energy: -0.218 local terms energy: -60.865719 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -164.915116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.915116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.005043 (E_RNA) where: Base-Base interactions energy: -101.348 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.621 local terms energy: -64.927727 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -135.495244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.495244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.814816 (E_RNA) where: Base-Base interactions energy: -87.729 where: short stacking energy: -25.872 Base-Backbone interact. energy: 2.387 local terms energy: -54.473063 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -1.195 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: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -236.375823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.375823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.500183 (E_RNA) where: Base-Base interactions energy: -153.098 where: short stacking energy: -63.136 Base-Backbone interact. energy: -0.191 local terms energy: -83.211628 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -223.172069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.172069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.745318 (E_RNA) where: Base-Base interactions energy: -150.984 where: short stacking energy: -67.259 Base-Backbone interact. energy: 0.724 local terms energy: -77.295165 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.810 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -197.355246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.355246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.882326 (E_RNA) where: Base-Base interactions energy: -130.280 where: short stacking energy: -52.113 Base-Backbone interact. energy: 0.402 local terms energy: -70.437891 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -229.810410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.810410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.354086 (E_RNA) where: Base-Base interactions energy: -153.041 where: short stacking energy: -63.277 Base-Backbone interact. energy: 0.807 local terms energy: -78.119823 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -10.267 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -21.482 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: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -168.879256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.879256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.332597 (E_RNA) where: Base-Base interactions energy: -121.366 where: short stacking energy: -43.177 Base-Backbone interact. energy: 1.192 local terms energy: -49.255670 where: bonds (distance) C4'-P energy: -8.648 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -182.504183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.504183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.743841 (E_RNA) where: Base-Base interactions energy: -120.372 where: short stacking energy: -43.584 Base-Backbone interact. energy: -0.574 local terms energy: -62.216563 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -9.885 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -126.649886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.649886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.977726 (E_RNA) where: Base-Base interactions energy: -79.715 where: short stacking energy: -28.073 Base-Backbone interact. energy: -0.892 local terms energy: -50.371446 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -125.729192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.729192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.432763 (E_RNA) where: Base-Base interactions energy: -69.350 where: short stacking energy: -22.023 Base-Backbone interact. energy: -0.537 local terms energy: -59.545761 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -236.896435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.896435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.052321 (E_RNA) where: Base-Base interactions energy: -160.030 where: short stacking energy: -71.173 Base-Backbone interact. energy: -0.376 local terms energy: -79.115432 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -18.392 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -238.693342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.693342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.307373 (E_RNA) where: Base-Base interactions energy: -151.056 where: short stacking energy: -64.488 Base-Backbone interact. energy: -0.178 local terms energy: -89.925413 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -19.031 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -219.086480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.086480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.399546 (E_RNA) where: Base-Base interactions energy: -146.109 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.473 local terms energy: -72.817605 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -184.296117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.296117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.867334 (E_RNA) where: Base-Base interactions energy: -117.919 where: short stacking energy: -37.313 Base-Backbone interact. energy: -0.742 local terms energy: -67.213912 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -185.433332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.433332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.929356 (E_RNA) where: Base-Base interactions energy: -122.365 where: short stacking energy: -41.066 Base-Backbone interact. energy: -0.479 local terms energy: -63.085439 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -9.029 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -184.694591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.694591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.859618 (E_RNA) where: Base-Base interactions energy: -124.965 where: short stacking energy: -40.679 Base-Backbone interact. energy: -0.072 local terms energy: -59.823078 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -115.682696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.682696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.601135 (E_RNA) where: Base-Base interactions energy: -74.588 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.659 local terms energy: -48.688993 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -133.452479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.452479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.354889 (E_RNA) where: Base-Base interactions energy: -98.018 where: short stacking energy: -39.516 Base-Backbone interact. energy: 1.050 local terms energy: -45.387019 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 8.902 (S_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: 177 Temperature: 0.900000 Total energy: -237.393892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.393892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734672 (E_RNA) where: Base-Base interactions energy: -156.703 where: short stacking energy: -74.993 Base-Backbone interact. energy: -0.947 local terms energy: -82.396936 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -225.358321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.358321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.447263 (E_RNA) where: Base-Base interactions energy: -147.151 where: short stacking energy: -68.035 Base-Backbone interact. energy: -0.312 local terms energy: -77.983811 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -18.034 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -17.792 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: 177 Temperature: 1.028571 Total energy: -232.575805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.575805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.795765 (E_RNA) where: Base-Base interactions energy: -155.253 where: short stacking energy: -69.948 Base-Backbone interact. energy: 1.266 local terms energy: -80.107479 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -18.101 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -190.819843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.819843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.844997 (E_RNA) where: Base-Base interactions energy: -127.091 where: short stacking energy: -51.804 Base-Backbone interact. energy: 1.545 local terms energy: -66.331556 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 1.025 (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: 1 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -168.933335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.933335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.561001 (E_RNA) where: Base-Base interactions energy: -109.874 where: short stacking energy: -34.270 Base-Backbone interact. energy: -0.508 local terms energy: -61.100632 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -9.432 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -178.547303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.547303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.549575 (E_RNA) where: Base-Base interactions energy: -122.902 where: short stacking energy: -42.052 Base-Backbone interact. energy: -1.080 local terms energy: -56.009500 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -10.663 Dist. restrs. and SS energy: 1.002 (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: 177 Temperature: 1.285714 Total energy: -98.604867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.604867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.116708 (E_RNA) where: Base-Base interactions energy: -65.349 where: short stacking energy: -24.286 Base-Backbone interact. energy: 0.187 local terms energy: -46.954146 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: 1.269 Dist. restrs. and SS energy: 13.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -115.647128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.647128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.694845 (E_RNA) where: Base-Base interactions energy: -72.527 where: short stacking energy: -32.341 Base-Backbone interact. energy: 0.556 local terms energy: -55.282878 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -8.106 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -232.023464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.023464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.140260 (E_RNA) where: Base-Base interactions energy: -159.625 where: short stacking energy: -70.625 Base-Backbone interact. energy: -0.459 local terms energy: -72.056171 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -223.954656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.954656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.028400 (E_RNA) where: Base-Base interactions energy: -151.932 where: short stacking energy: -69.210 Base-Backbone interact. energy: -0.212 local terms energy: -74.947241 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -225.252074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.252074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.532330 (E_RNA) where: Base-Base interactions energy: -146.230 where: short stacking energy: -60.761 Base-Backbone interact. energy: 0.186 local terms energy: -80.552909 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -195.402723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.402723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.766641 (E_RNA) where: Base-Base interactions energy: -136.157 where: short stacking energy: -59.749 Base-Backbone interact. energy: 0.476 local terms energy: -62.624194 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -191.460238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.460238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.708445 (E_RNA) where: Base-Base interactions energy: -126.676 where: short stacking energy: -44.600 Base-Backbone interact. energy: -1.436 local terms energy: -63.596444 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -13.404 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -182.652908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.652908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.596980 (E_RNA) where: Base-Base interactions energy: -120.923 where: short stacking energy: -40.921 Base-Backbone interact. energy: 2.195 local terms energy: -65.709052 where: bonds (distance) C4'-P energy: -11.480 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -119.634959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.634959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.402455 (E_RNA) where: Base-Base interactions energy: -84.484 where: short stacking energy: -33.352 Base-Backbone interact. energy: 2.561 local terms energy: -45.479585 where: bonds (distance) C4'-P energy: -3.281 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -6.247 Dist. restrs. and SS energy: 7.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -126.549644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.549644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.286365 (E_RNA) where: Base-Base interactions energy: -79.706 where: short stacking energy: -37.946 Base-Backbone interact. energy: -0.369 local terms energy: -56.212036 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -3.215 tors. eta vs tors. theta energy: -8.936 Dist. restrs. and SS energy: 9.737 (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: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -232.942583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.942583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.474137 (E_RNA) where: Base-Base interactions energy: -149.610 where: short stacking energy: -63.950 Base-Backbone interact. energy: -0.379 local terms energy: -83.484902 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -19.715 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -239.078651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.078651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.126716 (E_RNA) where: Base-Base interactions energy: -152.903 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.161 local terms energy: -86.062005 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -218.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.117662 (E_RNA) where: Base-Base interactions energy: -143.955 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.198 local terms energy: -77.107867 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -179.085535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.085535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.757028 (E_RNA) where: Base-Base interactions energy: -114.434 where: short stacking energy: -40.394 Base-Backbone interact. energy: -0.687 local terms energy: -65.637539 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -186.615157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.615157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.510343 (E_RNA) where: Base-Base interactions energy: -130.499 where: short stacking energy: -53.503 Base-Backbone interact. energy: 0.168 local terms energy: -58.495976 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -7.984 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.895 (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: 1 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -174.757244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.757244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.487593 (E_RNA) where: Base-Base interactions energy: -107.369 where: short stacking energy: -36.411 Base-Backbone interact. energy: -1.023 local terms energy: -67.096018 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -5.730 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -152.938587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.938587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.455510 (E_RNA) where: Base-Base interactions energy: -101.128 where: short stacking energy: -37.191 Base-Backbone interact. energy: 1.242 local terms energy: -56.569650 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -9.717 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -103.619390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.619390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.946058 (E_RNA) where: Base-Base interactions energy: -66.167 where: short stacking energy: -26.237 Base-Backbone interact. energy: -1.427 local terms energy: -43.352418 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -2.024 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -234.346579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.346579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.749506 (E_RNA) where: Base-Base interactions energy: -153.052 where: short stacking energy: -66.276 Base-Backbone interact. energy: -0.199 local terms energy: -82.770759 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.403 (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: 180 Temperature: 0.964286 Total energy: -224.917047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.917047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.124514 (E_RNA) where: Base-Base interactions energy: -145.810 where: short stacking energy: -59.718 Base-Backbone interact. energy: 0.576 local terms energy: -79.891024 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -18.997 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: 5 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -209.106225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.106225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.380221 (E_RNA) where: Base-Base interactions energy: -138.083 where: short stacking energy: -52.497 Base-Backbone interact. energy: -0.248 local terms energy: -74.302160 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -190.793205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.793205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.392771 (E_RNA) where: Base-Base interactions energy: -135.074 where: short stacking energy: -47.834 Base-Backbone interact. energy: 0.468 local terms energy: -57.462216 where: bonds (distance) C4'-P energy: -11.280 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.600 (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: 1 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -199.602177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.602177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.090537 (E_RNA) where: Base-Base interactions energy: -137.158 where: short stacking energy: -50.229 Base-Backbone interact. energy: -0.951 local terms energy: -63.096468 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -176.135766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.135766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.964380 (E_RNA) where: Base-Base interactions energy: -115.943 where: short stacking energy: -45.002 Base-Backbone interact. energy: 0.511 local terms energy: -61.764193 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -10.509 Dist. restrs. and SS energy: 0.829 (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: 4 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -91.723407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.723407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.760985 (E_RNA) where: Base-Base interactions energy: -57.316 where: short stacking energy: -30.659 Base-Backbone interact. energy: 0.722 local terms energy: -49.166588 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -9.897 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 14.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -140.473879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.473879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.395566 (E_RNA) where: Base-Base interactions energy: -85.697 where: short stacking energy: -26.066 Base-Backbone interact. energy: -0.250 local terms energy: -56.448510 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -12.913 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -241.777487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.777487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.228820 (E_RNA) where: Base-Base interactions energy: -160.892 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.150 local terms energy: -83.326556 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -236.331151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.545846 (E_RNA) where: Base-Base interactions energy: -157.035 where: short stacking energy: -71.167 Base-Backbone interact. energy: 0.165 local terms energy: -79.675417 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -205.432926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.432926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.543480 (E_RNA) where: Base-Base interactions energy: -136.247 where: short stacking energy: -55.549 Base-Backbone interact. energy: -0.097 local terms energy: -71.304686 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -190.809813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.809813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.027106 (E_RNA) where: Base-Base interactions energy: -125.833 where: short stacking energy: -44.866 Base-Backbone interact. energy: -0.936 local terms energy: -64.335862 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -11.804 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -185.175269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.175269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.513278 (E_RNA) where: Base-Base interactions energy: -118.489 where: short stacking energy: -43.489 Base-Backbone interact. energy: -0.860 local terms energy: -68.033233 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -203.426369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.426369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.746736 (E_RNA) where: Base-Base interactions energy: -136.084 where: short stacking energy: -54.419 Base-Backbone interact. energy: 0.482 local terms energy: -68.284403 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -11.859 Dist. restrs. and SS energy: 0.320 (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: 4 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -146.931351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.931351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.137675 (E_RNA) where: Base-Base interactions energy: -92.784 where: short stacking energy: -39.026 Base-Backbone interact. energy: -0.089 local terms energy: -59.264586 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -149.528928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.528928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.296975 (E_RNA) where: Base-Base interactions energy: -93.628 where: short stacking energy: -35.027 Base-Backbone interact. energy: -0.649 local terms energy: -58.020205 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -9.376 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -231.344639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.344639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.739755 (E_RNA) where: Base-Base interactions energy: -151.383 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.151 local terms energy: -80.592618 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -226.529653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.529653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.160212 (E_RNA) where: Base-Base interactions energy: -151.602 where: short stacking energy: -63.643 Base-Backbone interact. energy: -0.349 local terms energy: -75.208612 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -194.117995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.117995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.758601 (E_RNA) where: Base-Base interactions energy: -124.429 where: short stacking energy: -42.675 Base-Backbone interact. energy: -0.501 local terms energy: -70.488907 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -195.636247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.636247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.993326 (E_RNA) where: Base-Base interactions energy: -131.209 where: short stacking energy: -43.730 Base-Backbone interact. energy: -0.038 local terms energy: -67.116578 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -192.020354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.020354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.510140 (E_RNA) where: Base-Base interactions energy: -123.486 where: short stacking energy: -44.099 Base-Backbone interact. energy: -0.356 local terms energy: -68.668944 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -179.158511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.158511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126788 (E_RNA) where: Base-Base interactions energy: -126.594 where: short stacking energy: -46.138 Base-Backbone interact. energy: 0.539 local terms energy: -54.695756 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -4.784 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -148.812793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.812793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.454755 (E_RNA) where: Base-Base interactions energy: -100.827 where: short stacking energy: -28.375 Base-Backbone interact. energy: -0.112 local terms energy: -50.514977 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -11.744 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 2.642 (S_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: 182 Temperature: 1.350000 Total energy: -124.272193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.272193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.361202 (E_RNA) where: Base-Base interactions energy: -83.919 where: short stacking energy: -30.122 Base-Backbone interact. energy: 2.794 local terms energy: -50.289669 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -8.019 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -216.263185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.263185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.288882 (E_RNA) where: Base-Base interactions energy: -144.702 where: short stacking energy: -55.875 Base-Backbone interact. energy: 0.152 local terms energy: -72.769326 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -13.274 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -237.804574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.804574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.905664 (E_RNA) where: Base-Base interactions energy: -157.198 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.382 local terms energy: -80.326238 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -211.393830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.393830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.710898 (E_RNA) where: Base-Base interactions energy: -142.215 where: short stacking energy: -60.381 Base-Backbone interact. energy: -1.101 local terms energy: -68.395355 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -194.007669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.007669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.433213 (E_RNA) where: Base-Base interactions energy: -134.718 where: short stacking energy: -54.579 Base-Backbone interact. energy: -0.571 local terms energy: -60.469574 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -10.188 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -192.159673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.159673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.205865 (E_RNA) where: Base-Base interactions energy: -118.720 where: short stacking energy: -47.309 Base-Backbone interact. energy: -0.157 local terms energy: -74.895243 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -134.706822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.706822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.134434 (E_RNA) where: Base-Base interactions energy: -84.566 where: short stacking energy: -30.301 Base-Backbone interact. energy: -0.783 local terms energy: -53.785441 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -0.044 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 4.428 (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: 183 Temperature: 1.285714 Total energy: -178.864413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.864413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.667947 (E_RNA) where: Base-Base interactions energy: -117.593 where: short stacking energy: -47.513 Base-Backbone interact. energy: 0.026 local terms energy: -62.101259 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -7.997 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -11.041 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: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -127.097923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.097923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.321094 (E_RNA) where: Base-Base interactions energy: -82.885 where: short stacking energy: -37.356 Base-Backbone interact. energy: -1.268 local terms energy: -53.634948 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 6.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -230.196147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.196147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.649900 (E_RNA) where: Base-Base interactions energy: -152.823 where: short stacking energy: -65.987 Base-Backbone interact. energy: -0.499 local terms energy: -78.511738 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -228.043648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.043648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.161636 (E_RNA) where: Base-Base interactions energy: -151.858 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.310 local terms energy: -77.726270 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -201.806325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.806325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.104764 (E_RNA) where: Base-Base interactions energy: -138.257 where: short stacking energy: -56.169 Base-Backbone interact. energy: -0.334 local terms energy: -64.283589 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -208.113781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.113781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.666848 (E_RNA) where: Base-Base interactions energy: -139.583 where: short stacking energy: -57.242 Base-Backbone interact. energy: 0.193 local terms energy: -69.464767 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -15.248 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -205.525287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.525287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.087404 (E_RNA) where: Base-Base interactions energy: -136.342 where: short stacking energy: -54.888 Base-Backbone interact. energy: -0.373 local terms energy: -69.656800 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -15.777 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -159.791927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.791927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.525408 (E_RNA) where: Base-Base interactions energy: -113.862 where: short stacking energy: -47.551 Base-Backbone interact. energy: 0.760 local terms energy: -55.424069 where: bonds (distance) C4'-P energy: -5.897 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 8.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -170.106584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.106584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.202375 (E_RNA) where: Base-Base interactions energy: -107.449 where: short stacking energy: -28.223 Base-Backbone interact. energy: -1.248 local terms energy: -62.505327 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -10.505 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 1.096 (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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -122.556917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.556917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.720640 (E_RNA) where: Base-Base interactions energy: -76.546 where: short stacking energy: -32.839 Base-Backbone interact. energy: -0.342 local terms energy: -52.832005 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -10.747 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -230.129491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.129491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.421351 (E_RNA) where: Base-Base interactions energy: -148.263 where: short stacking energy: -63.393 Base-Backbone interact. energy: 0.284 local terms energy: -82.442105 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -19.670 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: 3 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -226.152910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.152910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.504993 (E_RNA) where: Base-Base interactions energy: -151.093 where: short stacking energy: -58.634 Base-Backbone interact. energy: -0.132 local terms energy: -75.782953 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -207.196778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.196778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.567926 (E_RNA) where: Base-Base interactions energy: -141.276 where: short stacking energy: -60.257 Base-Backbone interact. energy: -0.669 local terms energy: -66.914306 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -8.734 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -9.324 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -206.590288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.590288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.949664 (E_RNA) where: Base-Base interactions energy: -135.827 where: short stacking energy: -53.438 Base-Backbone interact. energy: -0.878 local terms energy: -70.243957 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -11.716 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: 5 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -204.555661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.555661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.893941 (E_RNA) where: Base-Base interactions energy: -144.796 where: short stacking energy: -59.364 Base-Backbone interact. energy: 0.331 local terms energy: -61.380592 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -184.142585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.142585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.615933 (E_RNA) where: Base-Base interactions energy: -128.307 where: short stacking energy: -49.567 Base-Backbone interact. energy: -0.297 local terms energy: -59.011278 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 3.473 (S_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: 185 Temperature: 1.285714 Total energy: -169.450550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.450550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.568148 (E_RNA) where: Base-Base interactions energy: -111.867 where: short stacking energy: -36.657 Base-Backbone interact. energy: -0.268 local terms energy: -60.784126 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -143.700120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.700120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.588952 (E_RNA) where: Base-Base interactions energy: -96.489 where: short stacking energy: -35.103 Base-Backbone interact. energy: 2.064 local terms energy: -54.163826 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 4.889 (S_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: 186 Temperature: 0.900000 Total energy: -240.989917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.989917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.105558 (E_RNA) where: Base-Base interactions energy: -158.459 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.206 local terms energy: -83.036460 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -222.658027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.658027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.882307 (E_RNA) where: Base-Base interactions energy: -145.573 where: short stacking energy: -60.558 Base-Backbone interact. energy: 0.520 local terms energy: -78.167866 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -17.806 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -205.009670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.009670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.327925 (E_RNA) where: Base-Base interactions energy: -137.644 where: short stacking energy: -51.815 Base-Backbone interact. energy: -1.056 local terms energy: -66.628353 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -196.863241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.863241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.097381 (E_RNA) where: Base-Base interactions energy: -139.472 where: short stacking energy: -58.038 Base-Backbone interact. energy: -0.325 local terms energy: -57.728920 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -191.302719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.302719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.548286 (E_RNA) where: Base-Base interactions energy: -131.213 where: short stacking energy: -54.576 Base-Backbone interact. energy: -0.084 local terms energy: -65.251355 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -9.358 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -212.341975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.341975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.814511 (E_RNA) where: Base-Base interactions energy: -135.093 where: short stacking energy: -59.838 Base-Backbone interact. energy: 0.050 local terms energy: -77.771453 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -18.060 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -182.155987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.155987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.911759 (E_RNA) where: Base-Base interactions energy: -123.329 where: short stacking energy: -47.998 Base-Backbone interact. energy: -0.831 local terms energy: -59.751842 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -10.373 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -109.770640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.770640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.211054 (E_RNA) where: Base-Base interactions energy: -73.425 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.435 local terms energy: -47.351149 where: bonds (distance) C4'-P energy: -11.210 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 11.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -243.943823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.943823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.081060 (E_RNA) where: Base-Base interactions energy: -161.576 where: short stacking energy: -71.123 Base-Backbone interact. energy: -0.188 local terms energy: -82.317105 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -227.050362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.050362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.138219 (E_RNA) where: Base-Base interactions energy: -144.513 where: short stacking energy: -63.033 Base-Backbone interact. energy: -0.500 local terms energy: -82.125808 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -18.338 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -203.738737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.738737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.762695 (E_RNA) where: Base-Base interactions energy: -136.188 where: short stacking energy: -46.680 Base-Backbone interact. energy: -0.665 local terms energy: -66.909586 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -195.948829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.948829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.220543 (E_RNA) where: Base-Base interactions energy: -132.483 where: short stacking energy: -54.783 Base-Backbone interact. energy: -0.643 local terms energy: -63.095305 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -13.047 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: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -172.688531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.688531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.424838 (E_RNA) where: Base-Base interactions energy: -117.257 where: short stacking energy: -58.105 Base-Backbone interact. energy: -0.229 local terms energy: -60.938733 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -4.585 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -194.049055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.049055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.268281 (E_RNA) where: Base-Base interactions energy: -130.636 where: short stacking energy: -47.665 Base-Backbone interact. energy: -0.492 local terms energy: -64.304508 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -167.852520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.852520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.287016 (E_RNA) where: Base-Base interactions energy: -105.367 where: short stacking energy: -46.668 Base-Backbone interact. energy: -0.907 local terms energy: -64.904014 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -118.010172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.010172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.045223 (E_RNA) where: Base-Base interactions energy: -73.690 where: short stacking energy: -33.842 Base-Backbone interact. energy: 0.044 local terms energy: -59.399124 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -10.634 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 15.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -226.777074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.777074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.909274 (E_RNA) where: Base-Base interactions energy: -149.146 where: short stacking energy: -68.451 Base-Backbone interact. energy: 0.666 local terms energy: -78.621123 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.132 (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: 3 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -225.733776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.733776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.839940 (E_RNA) where: Base-Base interactions energy: -148.538 where: short stacking energy: -66.320 Base-Backbone interact. energy: -0.301 local terms energy: -77.858162 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -200.920952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.920952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.570955 (E_RNA) where: Base-Base interactions energy: -136.447 where: short stacking energy: -50.921 Base-Backbone interact. energy: -0.485 local terms energy: -65.638506 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -205.376901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.376901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.460455 (E_RNA) where: Base-Base interactions energy: -136.277 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.760 local terms energy: -68.864477 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -205.078414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.078414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.049900 (E_RNA) where: Base-Base interactions energy: -136.656 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.136 local terms energy: -69.256970 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -17.717 Dist. restrs. and SS energy: 0.971 (S_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: 188 Temperature: 1.221429 Total energy: -172.780666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.780666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.349234 (E_RNA) where: Base-Base interactions energy: -107.992 where: short stacking energy: -43.770 Base-Backbone interact. energy: -0.137 local terms energy: -70.220565 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -174.906339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.906339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.453340 (E_RNA) where: Base-Base interactions energy: -122.983 where: short stacking energy: -48.278 Base-Backbone interact. energy: -1.284 local terms energy: -54.186186 where: bonds (distance) C4'-P energy: -8.680 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -11.190 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -115.857333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.857333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.569604 (E_RNA) where: Base-Base interactions energy: -71.140 where: short stacking energy: -26.175 Base-Backbone interact. energy: 0.789 local terms energy: -53.218642 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -227.500251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.500251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.800639 (E_RNA) where: Base-Base interactions energy: -149.633 where: short stacking energy: -67.496 Base-Backbone interact. energy: -0.346 local terms energy: -77.821527 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -17.725 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: 3 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -242.391350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.391350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.485415 (E_RNA) where: Base-Base interactions energy: -165.195 where: short stacking energy: -69.377 Base-Backbone interact. energy: -0.293 local terms energy: -76.997378 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -14.942 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: 7 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -211.174497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.174497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.448252 (E_RNA) where: Base-Base interactions energy: -140.346 where: short stacking energy: -59.449 Base-Backbone interact. energy: 0.056 local terms energy: -73.986537 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -10.630 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -208.631686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.631686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.669178 (E_RNA) where: Base-Base interactions energy: -140.894 where: short stacking energy: -54.097 Base-Backbone interact. energy: -0.213 local terms energy: -68.106755 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -10.677 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -192.104297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.104297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.735123 (E_RNA) where: Base-Base interactions energy: -132.395 where: short stacking energy: -50.818 Base-Backbone interact. energy: -0.746 local terms energy: -59.594284 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -5.181 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -186.229130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.229130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.382154 (E_RNA) where: Base-Base interactions energy: -127.395 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.279 local terms energy: -58.708828 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -150.039101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.039101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.981348 (E_RNA) where: Base-Base interactions energy: -100.480 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.097 local terms energy: -55.404562 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -150.573231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.573231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.653458 (E_RNA) where: Base-Base interactions energy: -106.930 where: short stacking energy: -38.071 Base-Backbone interact. energy: 1.393 local terms energy: -48.124612 where: bonds (distance) C4'-P energy: -9.172 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -5.687 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -237.527351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.527351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.673026 (E_RNA) where: Base-Base interactions energy: -151.334 where: short stacking energy: -62.011 Base-Backbone interact. energy: -0.572 local terms energy: -86.532507 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -229.741381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.741381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.892075 (E_RNA) where: Base-Base interactions energy: -146.142 where: short stacking energy: -60.786 Base-Backbone interact. energy: 0.078 local terms energy: -84.276574 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -218.569732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.569732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.623028 (E_RNA) where: Base-Base interactions energy: -144.194 where: short stacking energy: -57.025 Base-Backbone interact. energy: -0.145 local terms energy: -77.093826 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -202.177940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.177940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.780509 (E_RNA) where: Base-Base interactions energy: -124.943 where: short stacking energy: -49.778 Base-Backbone interact. energy: -0.555 local terms energy: -77.823925 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -194.971707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.971707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.609239 (E_RNA) where: Base-Base interactions energy: -129.830 where: short stacking energy: -49.293 Base-Backbone interact. energy: -0.930 local terms energy: -64.848863 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -11.200 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: 6, replica: 6 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -195.604472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.604472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.031303 (E_RNA) where: Base-Base interactions energy: -128.728 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.786 local terms energy: -66.517210 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -11.138 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: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -175.847995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.847995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.697109 (E_RNA) where: Base-Base interactions energy: -123.353 where: short stacking energy: -45.715 Base-Backbone interact. energy: -1.021 local terms energy: -52.763209 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -128.886945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.886945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.374117 (E_RNA) where: Base-Base interactions energy: -86.415 where: short stacking energy: -25.248 Base-Backbone interact. energy: -0.181 local terms energy: -48.778631 where: bonds (distance) C4'-P energy: -10.462 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 6.487 (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: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -234.037945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.037945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.235616 (E_RNA) where: Base-Base interactions energy: -161.148 where: short stacking energy: -73.973 Base-Backbone interact. energy: -0.418 local terms energy: -72.670211 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -229.492123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.492123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.926241 (E_RNA) where: Base-Base interactions energy: -147.567 where: short stacking energy: -62.587 Base-Backbone interact. energy: -0.034 local terms energy: -82.325968 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -205.201290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.201290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.296757 (E_RNA) where: Base-Base interactions energy: -139.968 where: short stacking energy: -52.361 Base-Backbone interact. energy: -0.278 local terms energy: -66.867094 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -216.123919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.123919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.461730 (E_RNA) where: Base-Base interactions energy: -134.683 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.275 local terms energy: -81.503987 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -17.914 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: 1 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -202.211039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.211039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.977361 (E_RNA) where: Base-Base interactions energy: -132.755 where: short stacking energy: -54.774 Base-Backbone interact. energy: 0.218 local terms energy: -71.080254 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -16.388 Dist. restrs. and SS energy: 0.766 (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: 6 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -190.955284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.955284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.545420 (E_RNA) where: Base-Base interactions energy: -136.421 where: short stacking energy: -51.411 Base-Backbone interact. energy: -1.308 local terms energy: -54.940946 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -10.478 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -12.560 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -174.391592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.391592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.154440 (E_RNA) where: Base-Base interactions energy: -118.484 where: short stacking energy: -42.211 Base-Backbone interact. energy: -0.549 local terms energy: -56.405698 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -1.082 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -136.665166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.665166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.730090 (E_RNA) where: Base-Base interactions energy: -102.660 where: short stacking energy: -35.375 Base-Backbone interact. energy: 1.419 local terms energy: -39.489409 where: bonds (distance) C4'-P energy: -4.225 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -3.908 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -230.144845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.144845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.151868 (E_RNA) where: Base-Base interactions energy: -156.923 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.378 local terms energy: -73.556732 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.007 (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: 8 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -237.660659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.660659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.781889 (E_RNA) where: Base-Base interactions energy: -157.522 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.375 local terms energy: -79.884340 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -13.005 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -207.213928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.213928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.549343 (E_RNA) where: Base-Base interactions energy: -133.024 where: short stacking energy: -51.439 Base-Backbone interact. energy: -0.562 local terms energy: -73.963669 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -203.675354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.675354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.800803 (E_RNA) where: Base-Base interactions energy: -148.147 where: short stacking energy: -59.940 Base-Backbone interact. energy: 0.977 local terms energy: -59.738890 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -9.389 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -201.193209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.193209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.318703 (E_RNA) where: Base-Base interactions energy: -126.070 where: short stacking energy: -45.266 Base-Backbone interact. energy: 0.009 local terms energy: -77.248439 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -173.160575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.160575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.607620 (E_RNA) where: Base-Base interactions energy: -115.351 where: short stacking energy: -42.228 Base-Backbone interact. energy: -0.945 local terms energy: -58.984218 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -149.379523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.379523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.952321 (E_RNA) where: Base-Base interactions energy: -92.366 where: short stacking energy: -35.432 Base-Backbone interact. energy: -1.096 local terms energy: -60.490954 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -17.136 flat angles P-C4'-P energy: 0.391 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -152.658763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.658763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.996549 (E_RNA) where: Base-Base interactions energy: -95.689 where: short stacking energy: -31.700 Base-Backbone interact. energy: -1.281 local terms energy: -58.724012 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -12.681 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -236.403144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.403144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.645021 (E_RNA) where: Base-Base interactions energy: -152.567 where: short stacking energy: -64.023 Base-Backbone interact. energy: -0.066 local terms energy: -84.012315 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -16.700 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: 8 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -233.255633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.255633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.589203 (E_RNA) where: Base-Base interactions energy: -153.177 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.437 local terms energy: -79.982123 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -21.035 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -207.248819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.248819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.379316 (E_RNA) where: Base-Base interactions energy: -132.586 where: short stacking energy: -51.955 Base-Backbone interact. energy: -0.257 local terms energy: -74.536005 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -183.769443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.769443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.196316 (E_RNA) where: Base-Base interactions energy: -118.030 where: short stacking energy: -42.874 Base-Backbone interact. energy: 0.312 local terms energy: -68.347625 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -208.955646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.955646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.507416 (E_RNA) where: Base-Base interactions energy: -130.715 where: short stacking energy: -51.901 Base-Backbone interact. energy: -0.280 local terms energy: -81.260075 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -14.248 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -172.031788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.031788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.173895 (E_RNA) where: Base-Base interactions energy: -114.419 where: short stacking energy: -39.806 Base-Backbone interact. energy: -0.198 local terms energy: -60.556852 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -10.663 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -146.467511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.467511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.654237 (E_RNA) where: Base-Base interactions energy: -99.886 where: short stacking energy: -38.739 Base-Backbone interact. energy: 1.672 local terms energy: -54.211840 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -159.565633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.565633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.236360 (E_RNA) where: Base-Base interactions energy: -110.235 where: short stacking energy: -34.544 Base-Backbone interact. energy: -0.972 local terms energy: -50.029588 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -5.704 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -239.472267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.472267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.539375 (E_RNA) where: Base-Base interactions energy: -156.713 where: short stacking energy: -64.944 Base-Backbone interact. energy: -0.640 local terms energy: -82.192900 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -220.569825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.569825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.079949 (E_RNA) where: Base-Base interactions energy: -152.151 where: short stacking energy: -67.795 Base-Backbone interact. energy: 0.547 local terms energy: -71.997929 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -206.768569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.768569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.785611 (E_RNA) where: Base-Base interactions energy: -136.865 where: short stacking energy: -51.163 Base-Backbone interact. energy: -0.853 local terms energy: -71.339754 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -12.820 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -195.995257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.995257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.315784 (E_RNA) where: Base-Base interactions energy: -134.180 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.344 local terms energy: -61.791876 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -206.609260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.609260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.658314 (E_RNA) where: Base-Base interactions energy: -133.169 where: short stacking energy: -50.993 Base-Backbone interact. energy: 0.408 local terms energy: -74.158391 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -159.044350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.044350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.297717 (E_RNA) where: Base-Base interactions energy: -101.662 where: short stacking energy: -43.967 Base-Backbone interact. energy: -0.987 local terms energy: -64.648506 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -11.006 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -11.560 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -142.349616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.349616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.233976 (E_RNA) where: Base-Base interactions energy: -97.922 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.620 local terms energy: -50.993149 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -156.200538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.200538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.030337 (E_RNA) where: Base-Base interactions energy: -105.457 where: short stacking energy: -49.002 Base-Backbone interact. energy: 1.485 local terms energy: -59.749643 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -236.389375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.389375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.632720 (E_RNA) where: Base-Base interactions energy: -150.554 where: short stacking energy: -63.781 Base-Backbone interact. energy: -0.292 local terms energy: -85.786933 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -17.222 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -204.678231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.678231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.763738 (E_RNA) where: Base-Base interactions energy: -131.118 where: short stacking energy: -49.842 Base-Backbone interact. energy: -1.378 local terms energy: -72.267222 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -9.629 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -201.240838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.240838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.612643 (E_RNA) where: Base-Base interactions energy: -138.002 where: short stacking energy: -55.706 Base-Backbone interact. energy: -0.406 local terms energy: -66.831196 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.627 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -221.482887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.482887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.754278 (E_RNA) where: Base-Base interactions energy: -152.468 where: short stacking energy: -65.236 Base-Backbone interact. energy: 0.099 local terms energy: -69.385828 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -17.796 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: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -182.345571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.345571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.588522 (E_RNA) where: Base-Base interactions energy: -122.602 where: short stacking energy: -42.538 Base-Backbone interact. energy: 0.506 local terms energy: -60.581014 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -170.967115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.967115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.215984 (E_RNA) where: Base-Base interactions energy: -107.022 where: short stacking energy: -38.952 Base-Backbone interact. energy: -0.755 local terms energy: -65.070466 where: bonds (distance) C4'-P energy: -9.650 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -9.936 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -146.380658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.380658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.950606 (E_RNA) where: Base-Base interactions energy: -88.559 where: short stacking energy: -30.141 Base-Backbone interact. energy: -0.204 local terms energy: -62.188114 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -165.068909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.068909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.936124 (E_RNA) where: Base-Base interactions energy: -105.768 where: short stacking energy: -41.520 Base-Backbone interact. energy: -0.677 local terms energy: -67.027286 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -235.902239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.902239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.521441 (E_RNA) where: Base-Base interactions energy: -152.329 where: short stacking energy: -65.148 Base-Backbone interact. energy: -0.306 local terms energy: -84.261642 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -16.889 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -215.322196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.322196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.376388 (E_RNA) where: Base-Base interactions energy: -141.560 where: short stacking energy: -54.323 Base-Backbone interact. energy: -1.080 local terms energy: -73.243238 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -217.331004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.331004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.053057 (E_RNA) where: Base-Base interactions energy: -144.006 where: short stacking energy: -63.050 Base-Backbone interact. energy: -0.468 local terms energy: -74.288334 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -203.336865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.336865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.554993 (E_RNA) where: Base-Base interactions energy: -129.215 where: short stacking energy: -51.711 Base-Backbone interact. energy: -0.349 local terms energy: -73.991385 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -180.512009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.512009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.272611 (E_RNA) where: Base-Base interactions energy: -114.550 where: short stacking energy: -46.527 Base-Backbone interact. energy: -0.116 local terms energy: -68.903786 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -12.723 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -164.603649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.603649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.885672 (E_RNA) where: Base-Base interactions energy: -106.674 where: short stacking energy: -35.193 Base-Backbone interact. energy: -0.700 local terms energy: -58.972684 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -124.181424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.181424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136006 (E_RNA) where: Base-Base interactions energy: -76.966 where: short stacking energy: -24.173 Base-Backbone interact. energy: 0.563 local terms energy: -52.176380 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -10.757 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -136.754931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.754931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.079188 (E_RNA) where: Base-Base interactions energy: -91.279 where: short stacking energy: -27.382 Base-Backbone interact. energy: 0.332 local terms energy: -53.132723 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -230.657949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.657949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.838619 (E_RNA) where: Base-Base interactions energy: -150.007 where: short stacking energy: -63.801 Base-Backbone interact. energy: -0.527 local terms energy: -80.440996 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -211.261830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.261830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.587613 (E_RNA) where: Base-Base interactions energy: -139.004 where: short stacking energy: -48.154 Base-Backbone interact. energy: -0.984 local terms energy: -72.628201 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -222.346067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.346067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.989332 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -65.685 Base-Backbone interact. energy: -0.307 local terms energy: -66.166987 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -14.771 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -207.761960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.761960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.985311 (E_RNA) where: Base-Base interactions energy: -137.214 where: short stacking energy: -56.173 Base-Backbone interact. energy: -0.434 local terms energy: -70.337334 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -188.814255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.814255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.879216 (E_RNA) where: Base-Base interactions energy: -127.006 where: short stacking energy: -44.563 Base-Backbone interact. energy: -0.246 local terms energy: -63.957518 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -158.994384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.994384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.351141 (E_RNA) where: Base-Base interactions energy: -108.834 where: short stacking energy: -37.932 Base-Backbone interact. energy: -0.584 local terms energy: -49.933637 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -10.094 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -139.726641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.726641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.092494 (E_RNA) where: Base-Base interactions energy: -98.393 where: short stacking energy: -29.105 Base-Backbone interact. energy: 3.505 local terms energy: -52.208122 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -2.903 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -137.239551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.239551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.933734 (E_RNA) where: Base-Base interactions energy: -88.029 where: short stacking energy: -29.536 Base-Backbone interact. energy: 3.898 local terms energy: -63.803384 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -12.261 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 10.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -231.626989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.626989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.020196 (E_RNA) where: Base-Base interactions energy: -156.634 where: short stacking energy: -66.914 Base-Backbone interact. energy: -0.501 local terms energy: -74.884832 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -11.870 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -205.816505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.816505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.821688 (E_RNA) where: Base-Base interactions energy: -130.325 where: short stacking energy: -44.749 Base-Backbone interact. energy: -1.134 local terms energy: -74.363013 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -11.152 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -12.427 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: 5 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -219.131331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.131331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.307177 (E_RNA) where: Base-Base interactions energy: -146.737 where: short stacking energy: -66.245 Base-Backbone interact. energy: -0.162 local terms energy: -72.594429 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.176 (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: 8 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -205.842042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.842042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.747128 (E_RNA) where: Base-Base interactions energy: -127.437 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.091 local terms energy: -81.218842 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -180.900672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.900672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.561192 (E_RNA) where: Base-Base interactions energy: -120.556 where: short stacking energy: -44.608 Base-Backbone interact. energy: -0.805 local terms energy: -61.001962 where: bonds (distance) C4'-P energy: -8.519 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 0.661 (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: 6 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -177.060401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.060401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.878826 (E_RNA) where: Base-Base interactions energy: -116.677 where: short stacking energy: -46.022 Base-Backbone interact. energy: 1.835 local terms energy: -65.394557 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -15.539 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -139.327241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.327241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.569528 (E_RNA) where: Base-Base interactions energy: -99.993 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.145 local terms energy: -45.431538 where: bonds (distance) C4'-P energy: -9.669 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 6.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -156.325583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.325583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.515410 (E_RNA) where: Base-Base interactions energy: -110.814 where: short stacking energy: -38.338 Base-Backbone interact. energy: 0.091 local terms energy: -47.792475 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -10.257 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 2.190 (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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -239.039331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.039331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.173939 (E_RNA) where: Base-Base interactions energy: -161.980 where: short stacking energy: -73.807 Base-Backbone interact. energy: 0.905 local terms energy: -78.098787 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -232.313773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.313773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.330990 (E_RNA) where: Base-Base interactions energy: -154.331 where: short stacking energy: -63.590 Base-Backbone interact. energy: -0.340 local terms energy: -79.479486 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -206.832270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.832270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.378071 (E_RNA) where: Base-Base interactions energy: -142.818 where: short stacking energy: -53.330 Base-Backbone interact. energy: -0.785 local terms energy: -64.140044 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -9.667 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -10.007 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -160.884872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.884872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.515144 (E_RNA) where: Base-Base interactions energy: -104.958 where: short stacking energy: -43.244 Base-Backbone interact. energy: -0.524 local terms energy: -59.162961 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -175.397965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.397965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.833075 (E_RNA) where: Base-Base interactions energy: -115.738 where: short stacking energy: -40.144 Base-Backbone interact. energy: -0.465 local terms energy: -63.347065 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -12.538 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -171.902414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.902414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.144253 (E_RNA) where: Base-Base interactions energy: -115.903 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.438 local terms energy: -56.802585 where: bonds (distance) C4'-P energy: -12.694 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -158.444911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.444911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.328767 (E_RNA) where: Base-Base interactions energy: -99.234 where: short stacking energy: -38.372 Base-Backbone interact. energy: 0.452 local terms energy: -65.625174 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -165.054896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.054896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.081903 (E_RNA) where: Base-Base interactions energy: -111.827 where: short stacking energy: -40.182 Base-Backbone interact. energy: -0.527 local terms energy: -53.728114 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -237.286235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.286235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.365443 (E_RNA) where: Base-Base interactions energy: -150.662 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.149 local terms energy: -87.238450 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -222.615347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.615347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.657535 (E_RNA) where: Base-Base interactions energy: -154.142 where: short stacking energy: -63.117 Base-Backbone interact. energy: 2.623 local terms energy: -72.079064 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -202.941409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.941409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.135295 (E_RNA) where: Base-Base interactions energy: -134.696 where: short stacking energy: -54.086 Base-Backbone interact. energy: -0.970 local terms energy: -67.468885 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -168.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.900710 (E_RNA) where: Base-Base interactions energy: -118.764 where: short stacking energy: -46.514 Base-Backbone interact. energy: -0.756 local terms energy: -56.628799 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -200.946423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.946423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.361227 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -60.801 Base-Backbone interact. energy: 0.687 local terms energy: -66.500767 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -181.419440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.419440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.402884 (E_RNA) where: Base-Base interactions energy: -116.722 where: short stacking energy: -46.302 Base-Backbone interact. energy: 0.398 local terms energy: -67.514719 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -11.800 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -157.729667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.729667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.684954 (E_RNA) where: Base-Base interactions energy: -102.256 where: short stacking energy: -39.999 Base-Backbone interact. energy: -0.674 local terms energy: -56.754230 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -125.158749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.158749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.248486 (E_RNA) where: Base-Base interactions energy: -86.283 where: short stacking energy: -36.705 Base-Backbone interact. energy: 5.861 local terms energy: -56.305550 where: bonds (distance) C4'-P energy: -10.154 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 11.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -238.559845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.559845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.597164 (E_RNA) where: Base-Base interactions energy: -150.444 where: short stacking energy: -65.022 Base-Backbone interact. energy: 0.033 local terms energy: -88.186205 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -222.353103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.353103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.406346 (E_RNA) where: Base-Base interactions energy: -144.387 where: short stacking energy: -59.666 Base-Backbone interact. energy: -0.141 local terms energy: -78.481823 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -16.589 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -196.617983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.617983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.888576 (E_RNA) where: Base-Base interactions energy: -126.275 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.565 local terms energy: -70.369024 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -11.902 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -202.121400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.121400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.391432 (E_RNA) where: Base-Base interactions energy: -132.037 where: short stacking energy: -55.697 Base-Backbone interact. energy: -0.321 local terms energy: -70.033425 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -11.732 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: 7 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -178.525150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.525150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.750472 (E_RNA) where: Base-Base interactions energy: -113.069 where: short stacking energy: -42.808 Base-Backbone interact. energy: -0.358 local terms energy: -69.438846 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -165.346123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.346123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.043354 (E_RNA) where: Base-Base interactions energy: -108.129 where: short stacking energy: -33.318 Base-Backbone interact. energy: -0.564 local terms energy: -58.349841 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -155.947577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.947577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.886457 (E_RNA) where: Base-Base interactions energy: -106.249 where: short stacking energy: -25.731 Base-Backbone interact. energy: -0.526 local terms energy: -53.212711 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -9.646 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -148.389542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.389542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.152424 (E_RNA) where: Base-Base interactions energy: -89.690 where: short stacking energy: -32.423 Base-Backbone interact. energy: 0.602 local terms energy: -62.548048 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -232.445834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.445834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.579230 (E_RNA) where: Base-Base interactions energy: -156.978 where: short stacking energy: -68.419 Base-Backbone interact. energy: -0.287 local terms energy: -75.314445 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -16.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -210.073577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.073577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.727708 (E_RNA) where: Base-Base interactions energy: -138.675 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.307 local terms energy: -71.746034 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -191.726337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.726337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.158755 (E_RNA) where: Base-Base interactions energy: -133.994 where: short stacking energy: -52.101 Base-Backbone interact. energy: 0.080 local terms energy: -58.244261 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -203.911799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.911799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.428525 (E_RNA) where: Base-Base interactions energy: -135.435 where: short stacking energy: -51.491 Base-Backbone interact. energy: -0.446 local terms energy: -68.947131 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -13.539 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -182.416853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.416853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.856220 (E_RNA) where: Base-Base interactions energy: -122.057 where: short stacking energy: -44.253 Base-Backbone interact. energy: -0.441 local terms energy: -60.358253 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -4.830 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -188.565728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.565728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.823201 (E_RNA) where: Base-Base interactions energy: -126.155 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.414 local terms energy: -62.253427 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -10.999 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -148.551039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.551039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.748987 (E_RNA) where: Base-Base interactions energy: -96.303 where: short stacking energy: -40.884 Base-Backbone interact. energy: -0.578 local terms energy: -55.998397 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 3.198 (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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -131.720934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.720934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.683496 (E_RNA) where: Base-Base interactions energy: -91.830 where: short stacking energy: -23.196 Base-Backbone interact. energy: -0.108 local terms energy: -45.745620 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -9.559 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 5.963 (S_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: 203 Temperature: 0.900000 Total energy: -235.366981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.366981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.688005 (E_RNA) where: Base-Base interactions energy: -150.516 where: short stacking energy: -69.486 Base-Backbone interact. energy: -0.087 local terms energy: -85.085172 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -18.003 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: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -214.533871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.533871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.042110 (E_RNA) where: Base-Base interactions energy: -134.466 where: short stacking energy: -57.865 Base-Backbone interact. energy: -0.550 local terms energy: -82.189021 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -214.584203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.584203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.881278 (E_RNA) where: Base-Base interactions energy: -145.573 where: short stacking energy: -64.586 Base-Backbone interact. energy: -0.304 local terms energy: -69.004770 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.062 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -14.801 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: 2 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -198.288111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.288111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.664743 (E_RNA) where: Base-Base interactions energy: -133.332 where: short stacking energy: -47.335 Base-Backbone interact. energy: -0.813 local terms energy: -64.519214 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -8.900 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: 1 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -202.756549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.756549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.013881 (E_RNA) where: Base-Base interactions energy: -138.772 where: short stacking energy: -58.030 Base-Backbone interact. energy: 1.315 local terms energy: -66.969419 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -195.029910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.029910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.090438 (E_RNA) where: Base-Base interactions energy: -130.457 where: short stacking energy: -49.248 Base-Backbone interact. energy: -0.512 local terms energy: -64.509242 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -12.005 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -150.556595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.556595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.413987 (E_RNA) where: Base-Base interactions energy: -99.116 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.181 local terms energy: -62.743492 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: 0.257 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -99.332964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.332964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.452870 (E_RNA) where: Base-Base interactions energy: -69.087 where: short stacking energy: -35.088 Base-Backbone interact. energy: -0.066 local terms energy: -41.988086 where: bonds (distance) C4'-P energy: -8.942 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 11.120 (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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -228.408324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.408324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.567723 (E_RNA) where: Base-Base interactions energy: -148.527 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.202 local terms energy: -79.838642 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -216.365539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.365539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.365540 (E_RNA) where: Base-Base interactions energy: -147.813 where: short stacking energy: -63.642 Base-Backbone interact. energy: -0.241 local terms energy: -68.882886 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -11.694 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -205.498095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.498095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.415819 (E_RNA) where: Base-Base interactions energy: -137.635 where: short stacking energy: -52.554 Base-Backbone interact. energy: -0.367 local terms energy: -68.413656 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -10.708 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -211.694803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.694803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.064675 (E_RNA) where: Base-Base interactions energy: -134.262 where: short stacking energy: -52.142 Base-Backbone interact. energy: 0.116 local terms energy: -77.918233 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -198.671779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.671779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.429683 (E_RNA) where: Base-Base interactions energy: -130.209 where: short stacking energy: -49.684 Base-Backbone interact. energy: -0.518 local terms energy: -68.722326 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -15.099 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -193.426557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.426557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.227705 (E_RNA) where: Base-Base interactions energy: -124.987 where: short stacking energy: -48.864 Base-Backbone interact. energy: -0.819 local terms energy: -68.421046 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -11.472 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: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -161.936017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.936017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.274235 (E_RNA) where: Base-Base interactions energy: -112.439 where: short stacking energy: -43.613 Base-Backbone interact. energy: -0.274 local terms energy: -60.562689 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -99.347164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.347164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.532407 (E_RNA) where: Base-Base interactions energy: -61.086 where: short stacking energy: -17.052 Base-Backbone interact. energy: -0.887 local terms energy: -49.559717 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 12.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -228.755223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.755223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.893981 (E_RNA) where: Base-Base interactions energy: -149.959 where: short stacking energy: -66.859 Base-Backbone interact. energy: 0.388 local terms energy: -79.323642 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -232.459162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.459162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.782572 (E_RNA) where: Base-Base interactions energy: -144.520 where: short stacking energy: -65.706 Base-Backbone interact. energy: -0.175 local terms energy: -88.348261 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.323 (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: 205 Temperature: 1.028571 Total energy: -204.084548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.084548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.107610 (E_RNA) where: Base-Base interactions energy: -132.834 where: short stacking energy: -46.275 Base-Backbone interact. energy: 0.966 local terms energy: -73.239555 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -203.252136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.252136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.363144 (E_RNA) where: Base-Base interactions energy: -132.991 where: short stacking energy: -63.300 Base-Backbone interact. energy: -0.662 local terms energy: -72.313271 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -194.846999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.846999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.494839 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -56.158 Base-Backbone interact. energy: -0.366 local terms energy: -61.136860 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -185.664983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.664983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.706333 (E_RNA) where: Base-Base interactions energy: -133.301 where: short stacking energy: -45.675 Base-Backbone interact. energy: -0.888 local terms energy: -52.101300 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -8.133 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -158.520232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.520232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.864980 (E_RNA) where: Base-Base interactions energy: -105.015 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.313 local terms energy: -55.556615 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -4.925 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -9.658 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -69.795434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.795434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.000775 (E_RNA) where: Base-Base interactions energy: -31.834 where: short stacking energy: -13.140 Base-Backbone interact. energy: -0.961 local terms energy: -50.205906 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -12.892 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 13.205 (S_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: 206 Temperature: 0.900000 Total energy: -226.322939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.322939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.392677 (E_RNA) where: Base-Base interactions energy: -146.211 where: short stacking energy: -59.311 Base-Backbone interact. energy: 1.618 local terms energy: -81.800123 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -221.328504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.328504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.514035 (E_RNA) where: Base-Base interactions energy: -150.009 where: short stacking energy: -62.234 Base-Backbone interact. energy: -0.153 local terms energy: -71.352613 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -200.877138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.877138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.449080 (E_RNA) where: Base-Base interactions energy: -141.591 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.397 local terms energy: -60.461160 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -210.651876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.651876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.858920 (E_RNA) where: Base-Base interactions energy: -136.197 where: short stacking energy: -59.321 Base-Backbone interact. energy: -0.567 local terms energy: -74.094849 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -13.726 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: 206 Temperature: 1.157143 Total energy: -196.750952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.750952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.441326 (E_RNA) where: Base-Base interactions energy: -116.104 where: short stacking energy: -47.554 Base-Backbone interact. energy: -0.989 local terms energy: -80.348155 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -13.779 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: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -172.405280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.405280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.142957 (E_RNA) where: Base-Base interactions energy: -118.666 where: short stacking energy: -44.343 Base-Backbone interact. energy: -0.289 local terms energy: -56.006797 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -9.577 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -145.292151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.292151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.115655 (E_RNA) where: Base-Base interactions energy: -93.260 where: short stacking energy: -43.537 Base-Backbone interact. energy: -0.055 local terms energy: -57.799925 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -9.946 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -80.454943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.454943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.776325 (E_RNA) where: Base-Base interactions energy: -32.937 where: short stacking energy: -16.826 Base-Backbone interact. energy: -0.520 local terms energy: -59.319720 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 12.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -232.177668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.177668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.292160 (E_RNA) where: Base-Base interactions energy: -149.086 where: short stacking energy: -62.063 Base-Backbone interact. energy: -0.283 local terms energy: -82.922993 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -205.858776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.858776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.767703 (E_RNA) where: Base-Base interactions energy: -128.453 where: short stacking energy: -46.869 Base-Backbone interact. energy: 1.746 local terms energy: -81.060170 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -12.191 Dist. restrs. and SS energy: 1.909 (S_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: 207 Temperature: 1.028571 Total energy: -216.032632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.032632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.523075 (E_RNA) where: Base-Base interactions energy: -142.041 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.327 local terms energy: -74.455076 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -207.021942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.021942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.258750 (E_RNA) where: Base-Base interactions energy: -138.667 where: short stacking energy: -54.446 Base-Backbone interact. energy: 0.461 local terms energy: -69.052986 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -12.409 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -195.872988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.872988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.475471 (E_RNA) where: Base-Base interactions energy: -137.849 where: short stacking energy: -52.331 Base-Backbone interact. energy: -0.763 local terms energy: -58.691083 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -7.403 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -181.687891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.687891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.253225 (E_RNA) where: Base-Base interactions energy: -122.805 where: short stacking energy: -44.581 Base-Backbone interact. energy: 0.538 local terms energy: -59.986461 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -8.921 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: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -140.447396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.447396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.704187 (E_RNA) where: Base-Base interactions energy: -94.374 where: short stacking energy: -31.821 Base-Backbone interact. energy: -0.084 local terms energy: -49.246312 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -118.406671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.406671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.655842 (E_RNA) where: Base-Base interactions energy: -80.770 where: short stacking energy: -21.949 Base-Backbone interact. energy: -0.277 local terms energy: -41.609032 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -222.775549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.775549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.427989 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -57.357 Base-Backbone interact. energy: 0.834 local terms energy: -78.433955 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -17.291 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -206.226180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.226180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.169647 (E_RNA) where: Base-Base interactions energy: -136.937 where: short stacking energy: -51.395 Base-Backbone interact. energy: -0.779 local terms energy: -69.453996 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -10.304 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -221.012725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.012725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.171603 (E_RNA) where: Base-Base interactions energy: -150.729 where: short stacking energy: -64.714 Base-Backbone interact. energy: -0.160 local terms energy: -70.282524 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -16.862 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: 6 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -214.966676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.966676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.799730 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -53.653 Base-Backbone interact. energy: -0.536 local terms energy: -81.272004 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -19.337 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -192.766997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.766997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.816296 (E_RNA) where: Base-Base interactions energy: -134.105 where: short stacking energy: -47.099 Base-Backbone interact. energy: -0.371 local terms energy: -59.597494 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -196.719641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.719641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.015263 (E_RNA) where: Base-Base interactions energy: -132.093 where: short stacking energy: -58.760 Base-Backbone interact. energy: -0.644 local terms energy: -64.278149 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -9.264 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -135.044008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.044008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.595863 (E_RNA) where: Base-Base interactions energy: -97.379 where: short stacking energy: -33.227 Base-Backbone interact. energy: -0.170 local terms energy: -43.047057 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -2.117 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -100.595991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.595991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.423701 (E_RNA) where: Base-Base interactions energy: -56.297 where: short stacking energy: -17.342 Base-Backbone interact. energy: -0.321 local terms energy: -49.805342 where: bonds (distance) C4'-P energy: -9.910 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -1.705 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -230.101268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.101268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.126382 (E_RNA) where: Base-Base interactions energy: -149.433 where: short stacking energy: -64.177 Base-Backbone interact. energy: 0.976 local terms energy: -81.669330 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -220.933836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.933836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.455711 (E_RNA) where: Base-Base interactions energy: -150.427 where: short stacking energy: -66.277 Base-Backbone interact. energy: -0.093 local terms energy: -72.221615 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -206.377227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.377227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.144199 (E_RNA) where: Base-Base interactions energy: -136.979 where: short stacking energy: -53.098 Base-Backbone interact. energy: -0.582 local terms energy: -71.583661 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -218.641382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.641382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.026764 (E_RNA) where: Base-Base interactions energy: -141.069 where: short stacking energy: -58.825 Base-Backbone interact. energy: 1.734 local terms energy: -79.691189 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -16.294 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: 7 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -188.260815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.260815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.576272 (E_RNA) where: Base-Base interactions energy: -130.038 where: short stacking energy: -48.110 Base-Backbone interact. energy: -0.369 local terms energy: -58.168985 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -187.262177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.262177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.840372 (E_RNA) where: Base-Base interactions energy: -124.748 where: short stacking energy: -44.401 Base-Backbone interact. energy: -0.510 local terms energy: -65.184155 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -155.895914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.895914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.335173 (E_RNA) where: Base-Base interactions energy: -106.564 where: short stacking energy: -33.925 Base-Backbone interact. energy: 0.274 local terms energy: -55.044650 where: bonds (distance) C4'-P energy: -4.142 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -67.165137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.165137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.632597 (E_RNA) where: Base-Base interactions energy: -31.981 where: short stacking energy: -10.200 Base-Backbone interact. energy: -0.622 local terms energy: -42.029145 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 7.467 (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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -226.264513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.264513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.316788 (E_RNA) where: Base-Base interactions energy: -152.527 where: short stacking energy: -60.714 Base-Backbone interact. energy: -0.085 local terms energy: -75.710113 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -14.995 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -218.407297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.407297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.988919 (E_RNA) where: Base-Base interactions energy: -143.182 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.260 local terms energy: -75.546908 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -216.738327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.738327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.984020 (E_RNA) where: Base-Base interactions energy: -137.899 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.467 local terms energy: -78.618539 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -17.761 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: 2 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -204.740375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.740375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.831397 (E_RNA) where: Base-Base interactions energy: -130.769 where: short stacking energy: -52.286 Base-Backbone interact. energy: 0.404 local terms energy: -74.466102 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -188.665474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.665474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.972711 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -43.049 Base-Backbone interact. energy: -0.631 local terms energy: -61.327232 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -197.359234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.359234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.105908 (E_RNA) where: Base-Base interactions energy: -127.540 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.601 local terms energy: -69.964990 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -16.205 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -151.961655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.961655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.235637 (E_RNA) where: Base-Base interactions energy: -99.851 where: short stacking energy: -30.808 Base-Backbone interact. energy: -0.036 local terms energy: -57.348708 where: bonds (distance) C4'-P energy: -10.500 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -3.194 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -72.077426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.077426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.851325 (E_RNA) where: Base-Base interactions energy: -44.067 where: short stacking energy: -12.621 Base-Backbone interact. energy: -0.197 local terms energy: -40.587137 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: 3.468 Dist. restrs. and SS energy: 12.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -234.061218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.061218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.239250 (E_RNA) where: Base-Base interactions energy: -162.038 where: short stacking energy: -70.131 Base-Backbone interact. energy: -0.097 local terms energy: -72.712926 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.178 (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: 211 Temperature: 0.964286 Total energy: -229.242376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.242376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.866503 (E_RNA) where: Base-Base interactions energy: -150.855 where: short stacking energy: -63.208 Base-Backbone interact. energy: 0.374 local terms energy: -79.385201 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -19.053 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -235.553174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.553174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.724143 (E_RNA) where: Base-Base interactions energy: -152.730 where: short stacking energy: -70.253 Base-Backbone interact. energy: 1.552 local terms energy: -84.546522 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.483 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -184.527963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.527963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.286166 (E_RNA) where: Base-Base interactions energy: -125.638 where: short stacking energy: -47.004 Base-Backbone interact. energy: 0.749 local terms energy: -62.024578 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -196.401561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.401561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.041570 (E_RNA) where: Base-Base interactions energy: -132.624 where: short stacking energy: -51.977 Base-Backbone interact. energy: -0.294 local terms energy: -65.124176 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -10.754 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: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -192.402084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.402084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.524372 (E_RNA) where: Base-Base interactions energy: -130.070 where: short stacking energy: -45.319 Base-Backbone interact. energy: -0.571 local terms energy: -61.882547 where: bonds (distance) C4'-P energy: -6.939 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -146.377899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.377899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.428981 (E_RNA) where: Base-Base interactions energy: -96.254 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.102 local terms energy: -54.072851 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -6.528 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -120.665744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.665744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.347845 (E_RNA) where: Base-Base interactions energy: -82.332 where: short stacking energy: -21.314 Base-Backbone interact. energy: -0.235 local terms energy: -44.408821 where: bonds (distance) C4'-P energy: -10.766 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -230.556805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.556805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.996275 (E_RNA) where: Base-Base interactions energy: -148.258 where: short stacking energy: -58.069 Base-Backbone interact. energy: 0.049 local terms energy: -82.788041 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -16.596 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -221.247274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.247274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.576525 (E_RNA) where: Base-Base interactions energy: -150.191 where: short stacking energy: -59.488 Base-Backbone interact. energy: -0.284 local terms energy: -72.551168 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -12.993 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -213.228344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.228344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.547222 (E_RNA) where: Base-Base interactions energy: -136.893 where: short stacking energy: -59.474 Base-Backbone interact. energy: -0.220 local terms energy: -76.542587 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -205.245207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.245207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.462885 (E_RNA) where: Base-Base interactions energy: -140.486 where: short stacking energy: -52.950 Base-Backbone interact. energy: -0.791 local terms energy: -64.659925 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -10.500 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -198.358202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.358202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.406317 (E_RNA) where: Base-Base interactions energy: -124.648 where: short stacking energy: -41.722 Base-Backbone interact. energy: -1.033 local terms energy: -73.725437 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -14.340 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -190.230320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.230320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.361757 (E_RNA) where: Base-Base interactions energy: -125.841 where: short stacking energy: -48.623 Base-Backbone interact. energy: -0.458 local terms energy: -65.062471 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -11.018 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: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -161.851412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.851412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.958844 (E_RNA) where: Base-Base interactions energy: -115.224 where: short stacking energy: -43.187 Base-Backbone interact. energy: -0.171 local terms energy: -52.328528 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -11.324 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -152.788436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.788436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.805777 (E_RNA) where: Base-Base interactions energy: -94.532 where: short stacking energy: -44.700 Base-Backbone interact. energy: -0.345 local terms energy: -65.928550 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -7.825 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -222.849463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.849463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.072702 (E_RNA) where: Base-Base interactions energy: -145.338 where: short stacking energy: -65.773 Base-Backbone interact. energy: 0.766 local terms energy: -78.500595 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -202.095741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.095741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.394853 (E_RNA) where: Base-Base interactions energy: -131.376 where: short stacking energy: -53.689 Base-Backbone interact. energy: -0.269 local terms energy: -70.864419 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -202.795276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.795276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.389993 (E_RNA) where: Base-Base interactions energy: -137.181 where: short stacking energy: -51.287 Base-Backbone interact. energy: -0.319 local terms energy: -66.542665 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -198.034851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.034851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.144986 (E_RNA) where: Base-Base interactions energy: -126.781 where: short stacking energy: -47.083 Base-Backbone interact. energy: -0.271 local terms energy: -72.521810 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -199.978297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.978297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.678159 (E_RNA) where: Base-Base interactions energy: -136.988 where: short stacking energy: -54.980 Base-Backbone interact. energy: -0.459 local terms energy: -63.231422 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -196.352352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.352352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.177709 (E_RNA) where: Base-Base interactions energy: -135.320 where: short stacking energy: -55.257 Base-Backbone interact. energy: -0.604 local terms energy: -61.301485 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -10.680 flat angles P-C4'-P energy: -4.477 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -153.096524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.096524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.904328 (E_RNA) where: Base-Base interactions energy: -102.269 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.023 local terms energy: -54.761846 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -146.991040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.991040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.729140 (E_RNA) where: Base-Base interactions energy: -93.250 where: short stacking energy: -46.277 Base-Backbone interact. energy: -0.044 local terms energy: -57.434953 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -9.296 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -231.888718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.888718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.413962 (E_RNA) where: Base-Base interactions energy: -145.701 where: short stacking energy: -69.527 Base-Backbone interact. energy: 0.541 local terms energy: -87.254685 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -22.054 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: 6 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -222.870627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.870627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.298835 (E_RNA) where: Base-Base interactions energy: -143.058 where: short stacking energy: -65.708 Base-Backbone interact. energy: -0.173 local terms energy: -80.749755 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -204.802092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.802092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.328244 (E_RNA) where: Base-Base interactions energy: -137.463 where: short stacking energy: -49.104 Base-Backbone interact. energy: -0.579 local terms energy: -67.285769 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -9.987 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -212.585385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.585385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.082422 (E_RNA) where: Base-Base interactions energy: -136.461 where: short stacking energy: -58.861 Base-Backbone interact. energy: -0.283 local terms energy: -76.338270 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -200.939300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.939300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.075897 (E_RNA) where: Base-Base interactions energy: -128.473 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.546 local terms energy: -72.056375 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -13.450 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: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -192.734601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.734601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.137911 (E_RNA) where: Base-Base interactions energy: -128.616 where: short stacking energy: -48.336 Base-Backbone interact. energy: -0.802 local terms energy: -63.720515 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -12.647 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -14.563 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: 8 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -149.127936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.127936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.326506 (E_RNA) where: Base-Base interactions energy: -104.219 where: short stacking energy: -32.403 Base-Backbone interact. energy: -0.214 local terms energy: -46.988042 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: 0.896 tors. eta vs tors. theta energy: -5.711 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -117.866338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.866338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.666401 (E_RNA) where: Base-Base interactions energy: -69.192 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.236 local terms energy: -54.238375 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -11.971 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -234.718595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.718595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.876922 (E_RNA) where: Base-Base interactions energy: -150.990 where: short stacking energy: -68.055 Base-Backbone interact. energy: -0.430 local terms energy: -83.594697 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.158 (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: 215 Temperature: 0.964286 Total energy: -224.884413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.884413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.275348 (E_RNA) where: Base-Base interactions energy: -145.472 where: short stacking energy: -67.615 Base-Backbone interact. energy: -0.273 local terms energy: -80.454331 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -211.896773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.896773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.095797 (E_RNA) where: Base-Base interactions energy: -141.883 where: short stacking energy: -55.803 Base-Backbone interact. energy: -0.842 local terms energy: -69.371180 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -12.006 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: 7 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -199.727461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.727461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.153453 (E_RNA) where: Base-Base interactions energy: -130.001 where: short stacking energy: -48.646 Base-Backbone interact. energy: -0.429 local terms energy: -69.723106 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -205.718897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.718897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.998712 (E_RNA) where: Base-Base interactions energy: -145.582 where: short stacking energy: -66.139 Base-Backbone interact. energy: -0.056 local terms energy: -60.360709 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -4.686 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -142.048412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.048412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.366659 (E_RNA) where: Base-Base interactions energy: -91.869 where: short stacking energy: -43.218 Base-Backbone interact. energy: -0.152 local terms energy: -54.345266 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 4.318 (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: 2 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -179.451737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.451737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.617213 (E_RNA) where: Base-Base interactions energy: -120.179 where: short stacking energy: -40.388 Base-Backbone interact. energy: -0.435 local terms energy: -59.003388 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -7.066 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -117.330582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.330582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.229989 (E_RNA) where: Base-Base interactions energy: -70.387 where: short stacking energy: -20.969 Base-Backbone interact. energy: -0.406 local terms energy: -49.437122 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -10.102 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 2.899 (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: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -236.959331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.959331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.066129 (E_RNA) where: Base-Base interactions energy: -156.219 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.157 local terms energy: -80.689936 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -224.752295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.752295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.788800 (E_RNA) where: Base-Base interactions energy: -150.044 where: short stacking energy: -66.386 Base-Backbone interact. energy: -0.354 local terms energy: -74.390447 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -18.258 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: 216 Temperature: 1.028571 Total energy: -210.831353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.831353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075487 (E_RNA) where: Base-Base interactions energy: -143.787 where: short stacking energy: -57.908 Base-Backbone interact. energy: -0.506 local terms energy: -67.357885 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -12.438 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -211.474334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.876964 (E_RNA) where: Base-Base interactions energy: -142.571 where: short stacking energy: -56.264 Base-Backbone interact. energy: 1.709 local terms energy: -71.155857 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -13.064 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -208.039077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.039077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.127193 (E_RNA) where: Base-Base interactions energy: -139.313 where: short stacking energy: -56.021 Base-Backbone interact. energy: -0.267 local terms energy: -68.595668 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.088 (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: 8 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -153.032592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.032592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.674417 (E_RNA) where: Base-Base interactions energy: -104.640 where: short stacking energy: -37.168 Base-Backbone interact. energy: -0.243 local terms energy: -53.790809 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -10.308 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 5.642 (S_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: 216 Temperature: 1.285714 Total energy: -171.146095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.146095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.951849 (E_RNA) where: Base-Base interactions energy: -103.065 where: short stacking energy: -42.201 Base-Backbone interact. energy: -0.355 local terms energy: -69.531935 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -149.033954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.033954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.004826 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -26.023 Base-Backbone interact. energy: 0.767 local terms energy: -62.696165 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -233.202303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.202303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.438376 (E_RNA) where: Base-Base interactions energy: -152.656 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.252 local terms energy: -80.530045 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -18.137 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -230.757222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.757222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.790854 (E_RNA) where: Base-Base interactions energy: -163.787 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.709 local terms energy: -66.295360 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -8.892 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -219.283819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.283819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.664721 (E_RNA) where: Base-Base interactions energy: -143.257 where: short stacking energy: -63.943 Base-Backbone interact. energy: -0.458 local terms energy: -76.598717 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.381 (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: 3 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -203.833003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.833003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.027096 (E_RNA) where: Base-Base interactions energy: -136.478 where: short stacking energy: -56.671 Base-Backbone interact. energy: -0.246 local terms energy: -67.303268 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -14.978 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -196.813218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.813218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.412663 (E_RNA) where: Base-Base interactions energy: -120.456 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.863 local terms energy: -76.093771 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -12.338 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: 217 Temperature: 1.221429 Total energy: -170.293917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.293917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.018488 (E_RNA) where: Base-Base interactions energy: -114.011 where: short stacking energy: -37.267 Base-Backbone interact. energy: -0.603 local terms energy: -57.403838 where: bonds (distance) C4'-P energy: -10.439 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -6.393 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -11.778 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -140.095342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.095342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.062872 (E_RNA) where: Base-Base interactions energy: -84.899 where: short stacking energy: -29.140 Base-Backbone interact. energy: -0.072 local terms energy: -59.091533 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 3.968 (S_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: 217 Temperature: 1.350000 Total energy: -159.662100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.662100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.765050 (E_RNA) where: Base-Base interactions energy: -103.778 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.198 local terms energy: -58.788919 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -219.481262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.481262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.676420 (E_RNA) where: Base-Base interactions energy: -143.159 where: short stacking energy: -58.132 Base-Backbone interact. energy: -0.807 local terms energy: -75.710695 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -220.979337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.979337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.437186 (E_RNA) where: Base-Base interactions energy: -141.915 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.298 local terms energy: -79.224739 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -16.502 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -225.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.135417 (E_RNA) where: Base-Base interactions energy: -147.208 where: short stacking energy: -64.815 Base-Backbone interact. energy: -0.351 local terms energy: -78.608447 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -210.626079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.626079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.933107 (E_RNA) where: Base-Base interactions energy: -138.643 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.281 local terms energy: -72.009121 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -170.255013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.255013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.116169 (E_RNA) where: Base-Base interactions energy: -119.105 where: short stacking energy: -41.250 Base-Backbone interact. energy: -0.195 local terms energy: -52.815831 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -197.859887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.859887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332803 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -53.077 Base-Backbone interact. energy: -1.004 local terms energy: -58.556001 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -11.199 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -156.607707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.607707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.765396 (E_RNA) where: Base-Base interactions energy: -103.301 where: short stacking energy: -36.949 Base-Backbone interact. energy: -0.024 local terms energy: -55.441269 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -121.614833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.614833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.136021 (E_RNA) where: Base-Base interactions energy: -86.167 where: short stacking energy: -41.351 Base-Backbone interact. energy: -0.030 local terms energy: -40.938191 where: bonds (distance) C4'-P energy: -4.817 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -217.228787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.228787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.246711 (E_RNA) where: Base-Base interactions energy: -139.440 where: short stacking energy: -54.064 Base-Backbone interact. energy: -0.388 local terms energy: -77.418742 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -219.219177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.219177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.692241 (E_RNA) where: Base-Base interactions energy: -141.354 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.429 local terms energy: -77.908627 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -16.534 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: 5 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -206.048068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.048068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.494849 (E_RNA) where: Base-Base interactions energy: -133.466 where: short stacking energy: -58.822 Base-Backbone interact. energy: 0.698 local terms energy: -76.323093 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -196.553074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.553074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.791803 (E_RNA) where: Base-Base interactions energy: -137.144 where: short stacking energy: -48.753 Base-Backbone interact. energy: -0.374 local terms energy: -59.273661 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -10.281 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -173.792898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.792898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.795163 (E_RNA) where: Base-Base interactions energy: -115.877 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.452 local terms energy: -61.114873 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -14.330 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -199.884382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.884382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.286373 (E_RNA) where: Base-Base interactions energy: -129.922 where: short stacking energy: -51.069 Base-Backbone interact. energy: -1.060 local terms energy: -69.304159 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -10.989 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -167.728554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.728554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.048987 (E_RNA) where: Base-Base interactions energy: -115.599 where: short stacking energy: -46.449 Base-Backbone interact. energy: -0.357 local terms energy: -56.093329 where: bonds (distance) C4'-P energy: -10.172 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -9.962 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: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -107.863643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.863643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.289574 (E_RNA) where: Base-Base interactions energy: -61.583 where: short stacking energy: -15.457 Base-Backbone interact. energy: -0.309 local terms energy: -51.734767 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 5.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -233.973208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.973208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.122233 (E_RNA) where: Base-Base interactions energy: -156.770 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.319 local terms energy: -77.307343 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -219.372313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.372313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.372313 (E_RNA) where: Base-Base interactions energy: -145.885 where: short stacking energy: -59.835 Base-Backbone interact. energy: -0.467 local terms energy: -73.020421 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -211.685318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.685318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.776715 (E_RNA) where: Base-Base interactions energy: -143.771 where: short stacking energy: -61.976 Base-Backbone interact. energy: -0.500 local terms energy: -67.506172 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -206.757666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.757666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.794426 (E_RNA) where: Base-Base interactions energy: -138.647 where: short stacking energy: -57.829 Base-Backbone interact. energy: -0.609 local terms energy: -67.569564 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -185.533571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.533571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.272213 (E_RNA) where: Base-Base interactions energy: -126.417 where: short stacking energy: -45.337 Base-Backbone interact. energy: 0.453 local terms energy: -60.419144 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -200.766978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.766978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.954840 (E_RNA) where: Base-Base interactions energy: -130.344 where: short stacking energy: -49.623 Base-Backbone interact. energy: -1.071 local terms energy: -69.539964 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -10.052 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -154.528208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.528208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.687888 (E_RNA) where: Base-Base interactions energy: -108.832 where: short stacking energy: -39.413 Base-Backbone interact. energy: 5.111 local terms energy: -55.080242 where: bonds (distance) C4'-P energy: -6.116 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -99.576974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.576974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.780470 (E_RNA) where: Base-Base interactions energy: -72.199 where: short stacking energy: -18.225 Base-Backbone interact. energy: 2.119 local terms energy: -38.700680 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -5.807 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -0.450 Dist. restrs. and SS energy: 9.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -234.538351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.538351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.771287 (E_RNA) where: Base-Base interactions energy: -155.145 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.284 local terms energy: -79.342036 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -17.578 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -226.352202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.352202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.602868 (E_RNA) where: Base-Base interactions energy: -151.261 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.024 local terms energy: -75.451812 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -14.308 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -212.866511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.866511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.138639 (E_RNA) where: Base-Base interactions energy: -144.454 where: short stacking energy: -55.712 Base-Backbone interact. energy: -0.646 local terms energy: -68.038067 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -12.168 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -188.518722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.518722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.464260 (E_RNA) where: Base-Base interactions energy: -121.851 where: short stacking energy: -40.528 Base-Backbone interact. energy: -0.605 local terms energy: -69.937247 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -12.472 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.929 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -187.250545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.250545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.718508 (E_RNA) where: Base-Base interactions energy: -120.852 where: short stacking energy: -48.529 Base-Backbone interact. energy: -0.355 local terms energy: -66.903653 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -10.742 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -192.569430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.569430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.781755 (E_RNA) where: Base-Base interactions energy: -135.225 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.208 local terms energy: -59.880014 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -170.355081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.355081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.734514 (E_RNA) where: Base-Base interactions energy: -112.428 where: short stacking energy: -50.426 Base-Backbone interact. energy: -0.154 local terms energy: -63.954831 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -10.763 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -98.533210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.533210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.910367 (E_RNA) where: Base-Base interactions energy: -65.240 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.642 local terms energy: -44.028551 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 11.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -234.146861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.146861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.224789 (E_RNA) where: Base-Base interactions energy: -151.226 where: short stacking energy: -66.498 Base-Backbone interact. energy: -0.134 local terms energy: -82.869042 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -18.702 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -214.496123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.496123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.765575 (E_RNA) where: Base-Base interactions energy: -135.792 where: short stacking energy: -58.627 Base-Backbone interact. energy: -0.007 local terms energy: -80.252252 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -184.531596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.531596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.026456 (E_RNA) where: Base-Base interactions energy: -114.094 where: short stacking energy: -41.133 Base-Backbone interact. energy: -0.403 local terms energy: -70.756694 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -212.700326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.700326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.116212 (E_RNA) where: Base-Base interactions energy: -142.417 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.368 local terms energy: -70.331520 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -201.127270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.127270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.885651 (E_RNA) where: Base-Base interactions energy: -134.745 where: short stacking energy: -51.820 Base-Backbone interact. energy: -0.955 local terms energy: -66.185917 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -10.501 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: 5 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -173.606245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.606245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.188766 (E_RNA) where: Base-Base interactions energy: -117.389 where: short stacking energy: -41.337 Base-Backbone interact. energy: -0.102 local terms energy: -58.749856 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -14.181 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -159.606408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.606408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.127359 (E_RNA) where: Base-Base interactions energy: -101.868 where: short stacking energy: -42.747 Base-Backbone interact. energy: -0.278 local terms energy: -63.229755 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 5.521 (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: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -105.012978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.012978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.100816 (E_RNA) where: Base-Base interactions energy: -69.978 where: short stacking energy: -15.234 Base-Backbone interact. energy: -0.409 local terms energy: -40.714068 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -3.756 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -235.738806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.738806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.005618 (E_RNA) where: Base-Base interactions energy: -147.852 where: short stacking energy: -65.174 Base-Backbone interact. energy: -0.239 local terms energy: -87.913735 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -17.394 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: 3 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -219.834794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.834794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.997673 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -58.904 Base-Backbone interact. energy: -0.300 local terms energy: -78.687978 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -14.669 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -188.314711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.314711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.101424 (E_RNA) where: Base-Base interactions energy: -126.877 where: short stacking energy: -41.272 Base-Backbone interact. energy: -0.656 local terms energy: -61.908526 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -205.279036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.279036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.070826 (E_RNA) where: Base-Base interactions energy: -126.543 where: short stacking energy: -45.737 Base-Backbone interact. energy: -0.022 local terms energy: -79.505369 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -14.908 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -191.582660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.582660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.083843 (E_RNA) where: Base-Base interactions energy: -128.850 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.272 local terms energy: -64.340784 where: bonds (distance) C4'-P energy: -11.216 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -157.379565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.379565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.068862 (E_RNA) where: Base-Base interactions energy: -100.918 where: short stacking energy: -39.948 Base-Backbone interact. energy: 1.119 local terms energy: -61.531358 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -184.558751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.558751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.091002 (E_RNA) where: Base-Base interactions energy: -118.884 where: short stacking energy: -40.973 Base-Backbone interact. energy: 0.219 local terms energy: -68.278092 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -121.291704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.291704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.019862 (E_RNA) where: Base-Base interactions energy: -86.279 where: short stacking energy: -27.898 Base-Backbone interact. energy: 2.320 local terms energy: -46.179177 where: bonds (distance) C4'-P energy: -8.485 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 7.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -227.321930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.321930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.654848 (E_RNA) where: Base-Base interactions energy: -142.471 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.182 local terms energy: -85.002192 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -17.758 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: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -208.446236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.446236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.497432 (E_RNA) where: Base-Base interactions energy: -132.719 where: short stacking energy: -51.511 Base-Backbone interact. energy: -0.373 local terms energy: -75.406077 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -205.988899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.988899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.135886 (E_RNA) where: Base-Base interactions energy: -136.519 where: short stacking energy: -53.069 Base-Backbone interact. energy: -0.486 local terms energy: -70.066964 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -207.280192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.280192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.684420 (E_RNA) where: Base-Base interactions energy: -135.405 where: short stacking energy: -57.124 Base-Backbone interact. energy: -0.466 local terms energy: -71.813384 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -14.274 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: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -200.227007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.227007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.224843 (E_RNA) where: Base-Base interactions energy: -128.800 where: short stacking energy: -53.571 Base-Backbone interact. energy: -0.090 local terms energy: -74.825637 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -173.215558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.215558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.877554 (E_RNA) where: Base-Base interactions energy: -123.508 where: short stacking energy: -47.712 Base-Backbone interact. energy: -1.053 local terms energy: -53.074211 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -8.780 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -202.967128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.967128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.486682 (E_RNA) where: Base-Base interactions energy: -131.142 where: short stacking energy: -56.299 Base-Backbone interact. energy: -0.130 local terms energy: -73.685234 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -120.131731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.131731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.534243 (E_RNA) where: Base-Base interactions energy: -68.933 where: short stacking energy: -25.000 Base-Backbone interact. energy: 2.791 local terms energy: -62.083137 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 7.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -230.743228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.743228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.771768 (E_RNA) where: Base-Base interactions energy: -147.253 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.131 local terms energy: -83.386982 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -20.038 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: 1 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -204.832171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.832171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.353113 (E_RNA) where: Base-Base interactions energy: -134.039 where: short stacking energy: -48.756 Base-Backbone interact. energy: -0.911 local terms energy: -70.402774 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -11.464 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -205.962907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.962907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.044852 (E_RNA) where: Base-Base interactions energy: -138.337 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.289 local terms energy: -67.417948 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -200.527738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.527738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.294333 (E_RNA) where: Base-Base interactions energy: -137.983 where: short stacking energy: -56.393 Base-Backbone interact. energy: 0.204 local terms energy: -63.515958 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -193.922085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.922085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.199129 (E_RNA) where: Base-Base interactions energy: -130.072 where: short stacking energy: -52.781 Base-Backbone interact. energy: 0.081 local terms energy: -65.208208 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -168.685855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.685855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.606322 (E_RNA) where: Base-Base interactions energy: -110.788 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.228 local terms energy: -65.558393 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -13.493 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.968 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -161.127728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.127728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.609404 (E_RNA) where: Base-Base interactions energy: -99.392 where: short stacking energy: -35.852 Base-Backbone interact. energy: -0.619 local terms energy: -67.089727 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -106.339339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.339339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.470650 (E_RNA) where: Base-Base interactions energy: -60.067 where: short stacking energy: -18.132 Base-Backbone interact. energy: -0.341 local terms energy: -52.062765 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -229.836887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.836887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.292515 (E_RNA) where: Base-Base interactions energy: -144.852 where: short stacking energy: -58.216 Base-Backbone interact. energy: -0.242 local terms energy: -85.222247 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -210.163203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.163203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.597505 (E_RNA) where: Base-Base interactions energy: -134.150 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.465 local terms energy: -75.983033 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -210.063235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.063235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.097815 (E_RNA) where: Base-Base interactions energy: -136.982 where: short stacking energy: -50.713 Base-Backbone interact. energy: 0.814 local terms energy: -73.929881 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -15.734 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -202.087977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.087977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.914894 (E_RNA) where: Base-Base interactions energy: -132.695 where: short stacking energy: -51.448 Base-Backbone interact. energy: -0.150 local terms energy: -72.272593 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -206.514887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.514887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.913934 (E_RNA) where: Base-Base interactions energy: -135.002 where: short stacking energy: -54.743 Base-Backbone interact. energy: -0.408 local terms energy: -72.692360 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -163.977896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.977896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.247424 (E_RNA) where: Base-Base interactions energy: -116.696 where: short stacking energy: -32.560 Base-Backbone interact. energy: 0.701 local terms energy: -53.855137 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -151.533410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.533410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.539756 (E_RNA) where: Base-Base interactions energy: -106.563 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.238 local terms energy: -45.739162 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -12.762 flat angles C4'-P-C4' energy: -12.222 flat angles P-C4'-P energy: -3.022 tors. eta vs tors. theta energy: -6.660 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: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -113.721273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.721273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.329654 (E_RNA) where: Base-Base interactions energy: -65.766 where: short stacking energy: -30.137 Base-Backbone interact. energy: -0.301 local terms energy: -53.262892 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: 3.427 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 5.608 (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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -229.606319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.606319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.048416 (E_RNA) where: Base-Base interactions energy: -151.813 where: short stacking energy: -65.631 Base-Backbone interact. energy: -0.282 local terms energy: -77.953331 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -211.293685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.293685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.451143 (E_RNA) where: Base-Base interactions energy: -135.977 where: short stacking energy: -54.177 Base-Backbone interact. energy: -0.558 local terms energy: -75.813312 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -209.069956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.069956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.607924 (E_RNA) where: Base-Base interactions energy: -142.401 where: short stacking energy: -61.122 Base-Backbone interact. energy: -0.513 local terms energy: -66.694180 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -14.403 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: 7 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -220.945185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.945185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.121961 (E_RNA) where: Base-Base interactions energy: -146.070 where: short stacking energy: -57.753 Base-Backbone interact. energy: -0.756 local terms energy: -74.463828 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -204.239552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.239552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.900213 (E_RNA) where: Base-Base interactions energy: -131.090 where: short stacking energy: -50.131 Base-Backbone interact. energy: -0.003 local terms energy: -75.041835 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -150.409399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.409399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.812188 (E_RNA) where: Base-Base interactions energy: -98.204 where: short stacking energy: -38.430 Base-Backbone interact. energy: -0.643 local terms energy: -56.483598 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -12.373 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -164.937931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.937931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.542920 (E_RNA) where: Base-Base interactions energy: -110.580 where: short stacking energy: -44.958 Base-Backbone interact. energy: -0.355 local terms energy: -60.211745 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -6.750 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 3.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -81.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.242581 (E_RNA) where: Base-Base interactions energy: -54.476 where: short stacking energy: -21.721 Base-Backbone interact. energy: -0.418 local terms energy: -35.519988 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: 2.309 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -213.043833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.043833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.756800 (E_RNA) where: Base-Base interactions energy: -138.679 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.445 local terms energy: -75.540526 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -13.586 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -225.902407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.078983 (E_RNA) where: Base-Base interactions energy: -149.195 where: short stacking energy: -67.573 Base-Backbone interact. energy: 2.346 local terms energy: -79.838665 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -233.904423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.904423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.206778 (E_RNA) where: Base-Base interactions energy: -156.889 where: short stacking energy: -69.970 Base-Backbone interact. energy: -0.893 local terms energy: -76.613904 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -206.738618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.738618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.173785 (E_RNA) where: Base-Base interactions energy: -135.645 where: short stacking energy: -58.348 Base-Backbone interact. energy: 0.924 local terms energy: -72.452780 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -180.809532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.809532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.047662 (E_RNA) where: Base-Base interactions energy: -120.519 where: short stacking energy: -39.352 Base-Backbone interact. energy: 1.988 local terms energy: -63.521044 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -162.736036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.736036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.203467 (E_RNA) where: Base-Base interactions energy: -99.213 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.557 local terms energy: -66.432727 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 3.467 (S_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: 228 Temperature: 1.285714 Total energy: -163.817657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.817657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.743618 (E_RNA) where: Base-Base interactions energy: -112.729 where: short stacking energy: -33.972 Base-Backbone interact. energy: -0.401 local terms energy: -55.613357 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 4.926 (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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -67.462941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.462941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.312783 (E_RNA) where: Base-Base interactions energy: -30.715 where: short stacking energy: -16.391 Base-Backbone interact. energy: -1.138 local terms energy: -55.635515 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 19.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -221.082490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.082490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.608367 (E_RNA) where: Base-Base interactions energy: -145.288 where: short stacking energy: -61.916 Base-Backbone interact. energy: -0.275 local terms energy: -76.045266 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -15.674 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: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -221.075643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.075643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.506646 (E_RNA) where: Base-Base interactions energy: -142.499 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.088 local terms energy: -79.003545 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.431 (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: 7 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -207.994561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.994561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.266269 (E_RNA) where: Base-Base interactions energy: -146.918 where: short stacking energy: -64.728 Base-Backbone interact. energy: -1.131 local terms energy: -61.953560 where: bonds (distance) C4'-P energy: -8.252 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -184.865678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.865678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.437340 (E_RNA) where: Base-Base interactions energy: -117.500 where: short stacking energy: -38.764 Base-Backbone interact. energy: -0.195 local terms energy: -68.742328 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -194.159201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.159201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.271376 (E_RNA) where: Base-Base interactions energy: -130.458 where: short stacking energy: -48.485 Base-Backbone interact. energy: -0.150 local terms energy: -63.662916 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -11.960 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -149.033813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.033813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.464869 (E_RNA) where: Base-Base interactions energy: -101.073 where: short stacking energy: -45.054 Base-Backbone interact. energy: -0.505 local terms energy: -55.301140 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -9.442 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -136.690914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.690914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.477892 (E_RNA) where: Base-Base interactions energy: -84.194 where: short stacking energy: -30.469 Base-Backbone interact. energy: -0.272 local terms energy: -58.011622 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -90.844192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.844192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530102 (E_RNA) where: Base-Base interactions energy: -42.353 where: short stacking energy: -20.705 Base-Backbone interact. energy: -0.737 local terms energy: -56.188843 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: 1.177 Dist. restrs. and SS energy: 7.686 (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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -230.720422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.720422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.897344 (E_RNA) where: Base-Base interactions energy: -151.756 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.251 local terms energy: -78.890023 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -228.331390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.331390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.753332 (E_RNA) where: Base-Base interactions energy: -150.735 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.371 local terms energy: -77.646623 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -220.284543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.284543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.351217 (E_RNA) where: Base-Base interactions energy: -144.916 where: short stacking energy: -59.951 Base-Backbone interact. energy: -0.476 local terms energy: -76.369931 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -200.766538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.766538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.967674 (E_RNA) where: Base-Base interactions energy: -133.128 where: short stacking energy: -56.048 Base-Backbone interact. energy: -0.259 local terms energy: -67.579979 where: bonds (distance) C4'-P energy: -7.309 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -15.456 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: 2 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -185.842086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.842086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.230126 (E_RNA) where: Base-Base interactions energy: -134.399 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.744 local terms energy: -53.139539 where: bonds (distance) C4'-P energy: -9.167 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -149.169938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.169938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.097810 (E_RNA) where: Base-Base interactions energy: -87.953 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.312 local terms energy: -66.203726 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -10.189 Dist. restrs. and SS energy: 4.928 (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: 230 Temperature: 1.285714 Total energy: -103.889049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.889049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.013935 (E_RNA) where: Base-Base interactions energy: -64.639 where: short stacking energy: -25.299 Base-Backbone interact. energy: 1.536 local terms energy: -47.910590 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -120.608117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.608117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.340648 (E_RNA) where: Base-Base interactions energy: -72.460 where: short stacking energy: -27.214 Base-Backbone interact. energy: 0.737 local terms energy: -52.618190 where: bonds (distance) C4'-P energy: -9.553 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -232.711638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.711638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.723918 (E_RNA) where: Base-Base interactions energy: -146.775 where: short stacking energy: -66.626 Base-Backbone interact. energy: -0.328 local terms energy: -85.710872 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.012 (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: 7 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -228.947601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.947601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.045316 (E_RNA) where: Base-Base interactions energy: -149.819 where: short stacking energy: -61.572 Base-Backbone interact. energy: -0.326 local terms energy: -79.160091 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.098 (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: 1 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -225.021852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.560119 (E_RNA) where: Base-Base interactions energy: -145.048 where: short stacking energy: -64.577 Base-Backbone interact. energy: -0.276 local terms energy: -80.236219 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -19.166 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: 2 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -198.611286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.611286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.733931 (E_RNA) where: Base-Base interactions energy: -128.414 where: short stacking energy: -44.674 Base-Backbone interact. energy: -1.186 local terms energy: -69.133613 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -10.279 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -14.466 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -188.188969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.188969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.406777 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -53.433 Base-Backbone interact. energy: -0.046 local terms energy: -53.598528 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -9.683 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -156.837624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.837624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.313133 (E_RNA) where: Base-Base interactions energy: -101.641 where: short stacking energy: -38.196 Base-Backbone interact. energy: 1.370 local terms energy: -61.334749 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -11.447 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 2.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -110.063761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.063761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.945656 (E_RNA) where: Base-Base interactions energy: -69.987 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.197 local terms energy: -51.865262 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -13.923 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 10.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -156.325898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.325898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.145534 (E_RNA) where: Base-Base interactions energy: -94.562 where: short stacking energy: -43.072 Base-Backbone interact. energy: -0.146 local terms energy: -68.455176 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -12.906 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -238.632290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.632290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.790699 (E_RNA) where: Base-Base interactions energy: -160.697 where: short stacking energy: -70.480 Base-Backbone interact. energy: -0.622 local terms energy: -77.472104 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -221.208956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.208956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.509808 (E_RNA) where: Base-Base interactions energy: -142.241 where: short stacking energy: -63.014 Base-Backbone interact. energy: -0.103 local terms energy: -79.999893 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -217.769896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.769896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.431946 (E_RNA) where: Base-Base interactions energy: -143.510 where: short stacking energy: -63.657 Base-Backbone interact. energy: -0.518 local terms energy: -74.592179 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.662 (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: 2 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -214.586118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.586118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.944049 (E_RNA) where: Base-Base interactions energy: -137.126 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.764 local terms energy: -77.482987 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -13.162 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -181.653644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.653644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.071296 (E_RNA) where: Base-Base interactions energy: -119.715 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.230 local terms energy: -63.282362 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -14.936 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -141.560418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.560418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.233083 (E_RNA) where: Base-Base interactions energy: -95.386 where: short stacking energy: -39.104 Base-Backbone interact. energy: -0.551 local terms energy: -52.077272 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -3.479 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -165.533986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.533986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.993768 (E_RNA) where: Base-Base interactions energy: -104.434 where: short stacking energy: -34.105 Base-Backbone interact. energy: -0.379 local terms energy: -67.525400 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -95.704736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.704736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.980188 (E_RNA) where: Base-Base interactions energy: -67.871 where: short stacking energy: -29.364 Base-Backbone interact. energy: -1.504 local terms energy: -39.605324 where: bonds (distance) C4'-P energy: -10.991 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -1.789 tors. eta vs tors. theta energy: -2.017 Dist. restrs. and SS energy: 13.275 (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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -236.149327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.149327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.822275 (E_RNA) where: Base-Base interactions energy: -158.465 where: short stacking energy: -71.287 Base-Backbone interact. energy: 0.680 local terms energy: -79.037389 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -17.646 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -212.159548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.159548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.238354 (E_RNA) where: Base-Base interactions energy: -147.607 where: short stacking energy: -65.075 Base-Backbone interact. energy: -0.084 local terms energy: -64.547483 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -215.923879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.923879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.202257 (E_RNA) where: Base-Base interactions energy: -141.419 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.510 local terms energy: -74.445364 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -214.611320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.611320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.944640 (E_RNA) where: Base-Base interactions energy: -137.232 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.784 local terms energy: -76.928491 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -186.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.912867 (E_RNA) where: Base-Base interactions energy: -119.686 where: short stacking energy: -51.235 Base-Backbone interact. energy: -0.506 local terms energy: -71.268255 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -162.264418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.264418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.214409 (E_RNA) where: Base-Base interactions energy: -117.165 where: short stacking energy: -36.272 Base-Backbone interact. energy: -0.165 local terms energy: -47.884558 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -5.146 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -149.319658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.319658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.073709 (E_RNA) where: Base-Base interactions energy: -104.611 where: short stacking energy: -45.446 Base-Backbone interact. energy: -0.030 local terms energy: -49.793458 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -5.917 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 4.754 (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: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -106.493337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.493337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.883788 (E_RNA) where: Base-Base interactions energy: -55.174 where: short stacking energy: -18.843 Base-Backbone interact. energy: -0.821 local terms energy: -59.888732 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 9.390 (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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -231.589476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.589476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.759422 (E_RNA) where: Base-Base interactions energy: -150.025 where: short stacking energy: -60.325 Base-Backbone interact. energy: -0.363 local terms energy: -81.371514 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -16.527 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: 234 Temperature: 0.964286 Total energy: -234.048963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.048963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.266160 (E_RNA) where: Base-Base interactions energy: -157.903 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.544 local terms energy: -75.819429 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -17.133 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: 2 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -204.788440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.788440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.130278 (E_RNA) where: Base-Base interactions energy: -133.275 where: short stacking energy: -44.309 Base-Backbone interact. energy: -0.296 local terms energy: -71.559342 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -14.691 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -207.352311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.352311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.499564 (E_RNA) where: Base-Base interactions energy: -135.491 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.432 local terms energy: -71.843382 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -167.122606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.122606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.590371 (E_RNA) where: Base-Base interactions energy: -111.371 where: short stacking energy: -41.838 Base-Backbone interact. energy: -0.175 local terms energy: -57.989609 where: bonds (distance) C4'-P energy: -11.258 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -184.405916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.405916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.606252 (E_RNA) where: Base-Base interactions energy: -121.595 where: short stacking energy: -50.970 Base-Backbone interact. energy: -0.095 local terms energy: -64.435068 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -151.105746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.105746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.314195 (E_RNA) where: Base-Base interactions energy: -99.786 where: short stacking energy: -40.391 Base-Backbone interact. energy: 4.775 local terms energy: -63.724459 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -10.753 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -11.734 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -87.493571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.175695 (E_RNA) where: Base-Base interactions energy: -54.601 where: short stacking energy: -25.305 Base-Backbone interact. energy: -0.514 local terms energy: -48.060454 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -9.421 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 15.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -225.532319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.532319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.588824 (E_RNA) where: Base-Base interactions energy: -147.324 where: short stacking energy: -60.880 Base-Backbone interact. energy: -0.835 local terms energy: -77.429976 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -227.216651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.216651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.419289 (E_RNA) where: Base-Base interactions energy: -148.517 where: short stacking energy: -68.760 Base-Backbone interact. energy: -0.712 local terms energy: -79.148587 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -15.523 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -202.351487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.351487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.400144 (E_RNA) where: Base-Base interactions energy: -135.777 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.325 local terms energy: -67.034391 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.049 (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: 1 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -201.398507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.398507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.881299 (E_RNA) where: Base-Base interactions energy: -133.723 where: short stacking energy: -51.577 Base-Backbone interact. energy: -0.397 local terms energy: -67.761892 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -187.429973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.429973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.294703 (E_RNA) where: Base-Base interactions energy: -121.534 where: short stacking energy: -49.951 Base-Backbone interact. energy: -0.362 local terms energy: -67.527241 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -179.632482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.632482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.913885 (E_RNA) where: Base-Base interactions energy: -124.099 where: short stacking energy: -51.044 Base-Backbone interact. energy: 0.727 local terms energy: -57.164072 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -5.026 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -145.941458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.941458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.530249 (E_RNA) where: Base-Base interactions energy: -93.369 where: short stacking energy: -41.121 Base-Backbone interact. energy: -0.298 local terms energy: -58.097947 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -115.740568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.740568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.532004 (E_RNA) where: Base-Base interactions energy: -83.834 where: short stacking energy: -20.867 Base-Backbone interact. energy: 0.717 local terms energy: -41.415539 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -5.346 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -1.864 Dist. restrs. and SS energy: 8.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -222.757032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.757032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.235004 (E_RNA) where: Base-Base interactions energy: -144.733 where: short stacking energy: -57.420 Base-Backbone interact. energy: -0.307 local terms energy: -78.808750 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -211.674017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.674017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.893575 (E_RNA) where: Base-Base interactions energy: -137.354 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.204 local terms energy: -75.323364 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -214.272060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.272060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.327965 (E_RNA) where: Base-Base interactions energy: -135.758 where: short stacking energy: -54.978 Base-Backbone interact. energy: 0.862 local terms energy: -79.431949 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -190.036797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.036797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.201014 (E_RNA) where: Base-Base interactions energy: -127.893 where: short stacking energy: -42.731 Base-Backbone interact. energy: -0.600 local terms energy: -61.707843 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -183.614861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.614861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.550572 (E_RNA) where: Base-Base interactions energy: -122.897 where: short stacking energy: -49.987 Base-Backbone interact. energy: -0.244 local terms energy: -63.431265 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -11.326 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -178.283171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.283171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.993012 (E_RNA) where: Base-Base interactions energy: -121.291 where: short stacking energy: -53.302 Base-Backbone interact. energy: -0.078 local terms energy: -62.888662 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -106.171873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.171873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.896385 (E_RNA) where: Base-Base interactions energy: -74.569 where: short stacking energy: -13.211 Base-Backbone interact. energy: -0.296 local terms energy: -37.031363 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -11.696 flat angles P-C4'-P energy: -0.298 tors. eta vs tors. theta energy: 2.772 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -155.078738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.350403 (E_RNA) where: Base-Base interactions energy: -106.539 where: short stacking energy: -43.513 Base-Backbone interact. energy: -0.222 local terms energy: -53.589279 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -1.989 tors. eta vs tors. theta energy: -11.810 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -232.574165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.574165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.811981 (E_RNA) where: Base-Base interactions energy: -152.163 where: short stacking energy: -68.522 Base-Backbone interact. energy: -0.656 local terms energy: -79.992227 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -217.638374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.638374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.969336 (E_RNA) where: Base-Base interactions energy: -142.372 where: short stacking energy: -55.514 Base-Backbone interact. energy: 0.333 local terms energy: -75.930848 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -13.492 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: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -202.201241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.201241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.334589 (E_RNA) where: Base-Base interactions energy: -136.607 where: short stacking energy: -55.224 Base-Backbone interact. energy: -1.024 local terms energy: -64.703033 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -188.502072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.502072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.839621 (E_RNA) where: Base-Base interactions energy: -127.475 where: short stacking energy: -49.525 Base-Backbone interact. energy: -0.274 local terms energy: -65.521512 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -182.877458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.877458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.883706 (E_RNA) where: Base-Base interactions energy: -127.522 where: short stacking energy: -48.406 Base-Backbone interact. energy: -0.598 local terms energy: -54.763634 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -170.778158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.778158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.316178 (E_RNA) where: Base-Base interactions energy: -109.011 where: short stacking energy: -47.095 Base-Backbone interact. energy: 0.686 local terms energy: -64.991602 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -92.625889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.625889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.898341 (E_RNA) where: Base-Base interactions energy: -55.084 where: short stacking energy: -15.081 Base-Backbone interact. energy: -1.048 local terms energy: -48.765714 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: 2.365 Dist. restrs. and SS energy: 12.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -168.518256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.518256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.499017 (E_RNA) where: Base-Base interactions energy: -110.882 where: short stacking energy: -46.026 Base-Backbone interact. energy: -0.342 local terms energy: -61.274639 where: bonds (distance) C4'-P energy: -10.747 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 3.981 (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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -237.390759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.390759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.156106 (E_RNA) where: Base-Base interactions energy: -159.292 where: short stacking energy: -70.851 Base-Backbone interact. energy: -0.695 local terms energy: -78.169806 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.221 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -216.191888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.191888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.233857 (E_RNA) where: Base-Base interactions energy: -144.734 where: short stacking energy: -58.251 Base-Backbone interact. energy: -0.265 local terms energy: -71.713972 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -210.636290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.636290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.126571 (E_RNA) where: Base-Base interactions energy: -136.905 where: short stacking energy: -55.573 Base-Backbone interact. energy: -0.150 local terms energy: -74.071873 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -15.615 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: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -179.762368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.762368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.034686 (E_RNA) where: Base-Base interactions energy: -123.801 where: short stacking energy: -37.224 Base-Backbone interact. energy: -0.370 local terms energy: -59.272521 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -9.830 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -13.129 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -195.216283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.216283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801701 (E_RNA) where: Base-Base interactions energy: -130.861 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.271 local terms energy: -64.670238 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -10.980 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: 238 Temperature: 1.221429 Total energy: -175.960036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.960036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.368868 (E_RNA) where: Base-Base interactions energy: -111.797 where: short stacking energy: -43.306 Base-Backbone interact. energy: -0.682 local terms energy: -66.288240 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -146.921878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.921878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.311960 (E_RNA) where: Base-Base interactions energy: -87.612 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.449 local terms energy: -68.251051 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 9.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -74.616261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.616261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.957136 (E_RNA) where: Base-Base interactions energy: -51.645 where: short stacking energy: -22.093 Base-Backbone interact. energy: -0.801 local terms energy: -40.511039 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -5.400 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 18.341 (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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -238.180204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.703900 (E_RNA) where: Base-Base interactions energy: -158.654 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.573 local terms energy: -79.476324 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -19.939 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -219.489129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.489129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.768277 (E_RNA) where: Base-Base interactions energy: -146.747 where: short stacking energy: -58.678 Base-Backbone interact. energy: -1.106 local terms energy: -73.320720 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -209.794176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.794176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.110348 (E_RNA) where: Base-Base interactions energy: -132.836 where: short stacking energy: -54.090 Base-Backbone interact. energy: -0.258 local terms energy: -77.534165 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -13.918 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -194.369757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.369757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.448592 (E_RNA) where: Base-Base interactions energy: -130.655 where: short stacking energy: -50.144 Base-Backbone interact. energy: 0.464 local terms energy: -64.257482 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -183.547042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.547042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.229180 (E_RNA) where: Base-Base interactions energy: -121.832 where: short stacking energy: -50.065 Base-Backbone interact. energy: -0.123 local terms energy: -69.030943 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -174.051939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.051939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.778168 (E_RNA) where: Base-Base interactions energy: -122.898 where: short stacking energy: -46.687 Base-Backbone interact. energy: -0.093 local terms energy: -55.272626 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -155.305798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.305798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.605135 (E_RNA) where: Base-Base interactions energy: -86.939 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.604 local terms energy: -70.061721 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -9.367 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -54.280338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.280338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.729427 (E_RNA) where: Base-Base interactions energy: -28.379 where: short stacking energy: -5.173 Base-Backbone interact. energy: -0.355 local terms energy: -39.995895 where: bonds (distance) C4'-P energy: -10.800 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: 6.224 Dist. restrs. and SS energy: 14.449 (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: 240 Temperature: 0.900000 Total energy: -230.682974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.682974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.995226 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -69.443 Base-Backbone interact. energy: -0.554 local terms energy: -80.607897 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -16.259 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: 2 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -224.693152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.693152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.914432 (E_RNA) where: Base-Base interactions energy: -142.888 where: short stacking energy: -57.310 Base-Backbone interact. energy: -1.914 local terms energy: -80.112722 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -196.460780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.460780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.157918 (E_RNA) where: Base-Base interactions energy: -128.540 where: short stacking energy: -48.731 Base-Backbone interact. energy: -0.290 local terms energy: -68.327693 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -202.364228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.364228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.233991 (E_RNA) where: Base-Base interactions energy: -128.306 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.393 local terms energy: -74.643465 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -180.023500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.023500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.345580 (E_RNA) where: Base-Base interactions energy: -124.884 where: short stacking energy: -43.382 Base-Backbone interact. energy: -0.016 local terms energy: -58.028054 where: bonds (distance) C4'-P energy: -6.908 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -160.512351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.512351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.519320 (E_RNA) where: Base-Base interactions energy: -105.399 where: short stacking energy: -34.135 Base-Backbone interact. energy: 0.057 local terms energy: -56.252259 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -3.316 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -150.620939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.620939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.102438 (E_RNA) where: Base-Base interactions energy: -102.700 where: short stacking energy: -41.503 Base-Backbone interact. energy: -0.108 local terms energy: -51.294453 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -8.564 flat angles P-C4'-P energy: -0.943 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -55.107027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.107027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.209488 (E_RNA) where: Base-Base interactions energy: -28.757 where: short stacking energy: -4.966 Base-Backbone interact. energy: -0.674 local terms energy: -40.821382 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: 6.632 Dist. restrs. and SS energy: 14.102 (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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -231.921736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.921736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.101950 (E_RNA) where: Base-Base interactions energy: -153.411 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.707 local terms energy: -77.983579 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -17.894 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: 2 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -218.825945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.825945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.072363 (E_RNA) where: Base-Base interactions energy: -143.552 where: short stacking energy: -61.417 Base-Backbone interact. energy: -0.948 local terms energy: -74.571903 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -214.087803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.087803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.438915 (E_RNA) where: Base-Base interactions energy: -135.888 where: short stacking energy: -56.112 Base-Backbone interact. energy: -0.272 local terms energy: -78.278915 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -14.084 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: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -207.746360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.746360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.205575 (E_RNA) where: Base-Base interactions energy: -145.231 where: short stacking energy: -59.840 Base-Backbone interact. energy: -0.365 local terms energy: -63.521018 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -186.262486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.262486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.158238 (E_RNA) where: Base-Base interactions energy: -121.916 where: short stacking energy: -41.444 Base-Backbone interact. energy: 2.073 local terms energy: -70.072048 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -157.892047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.892047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.818240 (E_RNA) where: Base-Base interactions energy: -110.078 where: short stacking energy: -47.104 Base-Backbone interact. energy: 0.462 local terms energy: -51.202568 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.492 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -158.715004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.715004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.746581 (E_RNA) where: Base-Base interactions energy: -102.885 where: short stacking energy: -34.270 Base-Backbone interact. energy: -0.713 local terms energy: -56.713277 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -11.332 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -85.032543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.032543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.925898 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -16.633 Base-Backbone interact. energy: -0.586 local terms energy: -46.088612 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -245.215635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.215635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.323636 (E_RNA) where: Base-Base interactions energy: -159.381 where: short stacking energy: -66.612 Base-Backbone interact. energy: -0.670 local terms energy: -85.273130 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -20.127 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: 2 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -220.215617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.215617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.393496 (E_RNA) where: Base-Base interactions energy: -139.051 where: short stacking energy: -49.877 Base-Backbone interact. energy: -0.351 local terms energy: -81.871781 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -196.673879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.673879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.261775 (E_RNA) where: Base-Base interactions energy: -130.685 where: short stacking energy: -58.107 Base-Backbone interact. energy: 0.190 local terms energy: -67.380133 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -11.316 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -13.039 Dist. restrs. and SS energy: 0.588 (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: 6 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -193.246911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.246911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.111207 (E_RNA) where: Base-Base interactions energy: -123.664 where: short stacking energy: -48.908 Base-Backbone interact. energy: -0.221 local terms energy: -70.869822 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -181.521492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.521492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.984213 (E_RNA) where: Base-Base interactions energy: -116.763 where: short stacking energy: -44.537 Base-Backbone interact. energy: -0.056 local terms energy: -69.390001 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -13.565 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -158.389301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.389301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.167973 (E_RNA) where: Base-Base interactions energy: -100.928 where: short stacking energy: -35.572 Base-Backbone interact. energy: -0.309 local terms energy: -62.822293 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -177.397477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.397477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.682577 (E_RNA) where: Base-Base interactions energy: -119.965 where: short stacking energy: -46.391 Base-Backbone interact. energy: -0.337 local terms energy: -57.914364 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -59.636242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.636242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.375330 (E_RNA) where: Base-Base interactions energy: -34.763 where: short stacking energy: -16.400 Base-Backbone interact. energy: -0.375 local terms energy: -34.897537 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -230.274433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.274433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.418456 (E_RNA) where: Base-Base interactions energy: -150.487 where: short stacking energy: -66.462 Base-Backbone interact. energy: -0.733 local terms energy: -79.198341 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -211.322934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.322934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.374023 (E_RNA) where: Base-Base interactions energy: -139.120 where: short stacking energy: -57.708 Base-Backbone interact. energy: -0.075 local terms energy: -73.429921 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -210.422725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.422725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.755071 (E_RNA) where: Base-Base interactions energy: -139.070 where: short stacking energy: -58.863 Base-Backbone interact. energy: -1.020 local terms energy: -70.665612 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -13.953 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -194.417118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.417118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.536047 (E_RNA) where: Base-Base interactions energy: -124.528 where: short stacking energy: -39.716 Base-Backbone interact. energy: -0.278 local terms energy: -69.729562 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -10.582 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: 243 Temperature: 1.157143 Total energy: -184.695287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.695287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.651509 (E_RNA) where: Base-Base interactions energy: -131.226 where: short stacking energy: -50.637 Base-Backbone interact. energy: -0.881 local terms energy: -58.834754 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -11.720 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -13.688 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -187.099140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.099140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.626165 (E_RNA) where: Base-Base interactions energy: -132.579 where: short stacking energy: -55.027 Base-Backbone interact. energy: -0.149 local terms energy: -57.251964 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -138.206420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.206420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.693789 (E_RNA) where: Base-Base interactions energy: -78.820 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.659 local terms energy: -64.469164 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -6.826 Dist. restrs. and SS energy: 5.487 (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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -59.775386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.775386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.496257 (E_RNA) where: Base-Base interactions energy: -33.522 where: short stacking energy: -14.917 Base-Backbone interact. energy: -0.770 local terms energy: -44.336028 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: 0.192 Dist. restrs. and SS energy: 18.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -235.865174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.865174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.968763 (E_RNA) where: Base-Base interactions energy: -159.942 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.642 local terms energy: -75.468197 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -215.536987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.536987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.695958 (E_RNA) where: Base-Base interactions energy: -142.331 where: short stacking energy: -60.583 Base-Backbone interact. energy: 0.504 local terms energy: -74.789055 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -218.850905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.850905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.981175 (E_RNA) where: Base-Base interactions energy: -144.038 where: short stacking energy: -54.337 Base-Backbone interact. energy: -0.768 local terms energy: -74.175528 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -13.397 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: 6 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -201.383194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.383194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.536403 (E_RNA) where: Base-Base interactions energy: -129.866 where: short stacking energy: -50.847 Base-Backbone interact. energy: -0.562 local terms energy: -72.109006 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -197.288958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.288958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.063328 (E_RNA) where: Base-Base interactions energy: -125.366 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.294 local terms energy: -73.010518 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.774 (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: 4 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -168.422761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.422761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.936792 (E_RNA) where: Base-Base interactions energy: -111.183 where: short stacking energy: -44.546 Base-Backbone interact. energy: -0.181 local terms energy: -61.856170 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -13.214 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -172.364350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.364350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.462230 (E_RNA) where: Base-Base interactions energy: -121.132 where: short stacking energy: -47.661 Base-Backbone interact. energy: -0.305 local terms energy: -53.660275 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -75.622526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.622526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.461746 (E_RNA) where: Base-Base interactions energy: -43.853 where: short stacking energy: -25.364 Base-Backbone interact. energy: -0.482 local terms energy: -42.133253 where: bonds (distance) C4'-P energy: -6.564 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -0.246 Dist. restrs. and SS energy: 10.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -232.523837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.523837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.870363 (E_RNA) where: Base-Base interactions energy: -156.677 where: short stacking energy: -68.779 Base-Backbone interact. energy: -0.412 local terms energy: -75.782094 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -18.359 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: 2 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -224.007086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.007086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.352345 (E_RNA) where: Base-Base interactions energy: -145.528 where: short stacking energy: -63.096 Base-Backbone interact. energy: -0.866 local terms energy: -78.968867 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -196.112733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.112733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.331400 (E_RNA) where: Base-Base interactions energy: -133.859 where: short stacking energy: -54.793 Base-Backbone interact. energy: -0.334 local terms energy: -63.637228 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -192.081708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.081708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.550439 (E_RNA) where: Base-Base interactions energy: -130.930 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.229 local terms energy: -62.856148 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -8.550 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -205.330312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.721228 (E_RNA) where: Base-Base interactions energy: -135.047 where: short stacking energy: -52.217 Base-Backbone interact. energy: -0.429 local terms energy: -70.245411 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -13.374 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: 5 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -175.041240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.041240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.515557 (E_RNA) where: Base-Base interactions energy: -117.203 where: short stacking energy: -44.048 Base-Backbone interact. energy: -0.303 local terms energy: -58.665259 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -155.863670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.863670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.498071 (E_RNA) where: Base-Base interactions energy: -100.604 where: short stacking energy: -33.690 Base-Backbone interact. energy: 0.897 local terms energy: -61.992048 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -17.077 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -82.688451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.688451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.268859 (E_RNA) where: Base-Base interactions energy: -40.731 where: short stacking energy: -20.683 Base-Backbone interact. energy: -0.705 local terms energy: -55.832127 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 14.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -229.597945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.597945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.624308 (E_RNA) where: Base-Base interactions energy: -154.218 where: short stacking energy: -64.102 Base-Backbone interact. energy: -1.522 local terms energy: -73.883830 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -233.562813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.562813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.688551 (E_RNA) where: Base-Base interactions energy: -149.509 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.481 local terms energy: -83.699218 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -211.603375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.603375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.814949 (E_RNA) where: Base-Base interactions energy: -137.620 where: short stacking energy: -51.438 Base-Backbone interact. energy: -0.273 local terms energy: -74.056336 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -198.718223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.718223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.887731 (E_RNA) where: Base-Base interactions energy: -139.730 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.056 local terms energy: -60.180674 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -9.886 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -191.773233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.773233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.824254 (E_RNA) where: Base-Base interactions energy: -126.292 where: short stacking energy: -44.200 Base-Backbone interact. energy: -0.647 local terms energy: -64.885248 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -188.869723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.869723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.198605 (E_RNA) where: Base-Base interactions energy: -128.597 where: short stacking energy: -53.223 Base-Backbone interact. energy: -0.318 local terms energy: -61.866744 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -142.620865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.620865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.984104 (E_RNA) where: Base-Base interactions energy: -90.692 where: short stacking energy: -30.128 Base-Backbone interact. energy: -0.241 local terms energy: -57.746664 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -8.702 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -10.043 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -92.069061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.069061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.746647 (E_RNA) where: Base-Base interactions energy: -61.174 where: short stacking energy: -20.171 Base-Backbone interact. energy: -0.443 local terms energy: -39.128872 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -3.073 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -230.798622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.798622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.828272 (E_RNA) where: Base-Base interactions energy: -149.225 where: short stacking energy: -59.871 Base-Backbone interact. energy: -1.521 local terms energy: -80.082139 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -222.761986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.761986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.793536 (E_RNA) where: Base-Base interactions energy: -148.930 where: short stacking energy: -64.257 Base-Backbone interact. energy: -0.844 local terms energy: -73.019943 where: bonds (distance) C4'-P energy: -12.432 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -220.701361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.701361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.913601 (E_RNA) where: Base-Base interactions energy: -147.152 where: short stacking energy: -63.927 Base-Backbone interact. energy: -0.213 local terms energy: -73.548194 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -15.765 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: 6 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -197.640897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.640897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.219361 (E_RNA) where: Base-Base interactions energy: -128.444 where: short stacking energy: -51.465 Base-Backbone interact. energy: 0.356 local terms energy: -70.131457 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -193.388224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.388224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.396919 (E_RNA) where: Base-Base interactions energy: -131.083 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.040 local terms energy: -63.701343 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -150.237806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.237806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.605420 (E_RNA) where: Base-Base interactions energy: -97.196 where: short stacking energy: -41.502 Base-Backbone interact. energy: -0.401 local terms energy: -57.809179 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -167.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.002889 (E_RNA) where: Base-Base interactions energy: -111.090 where: short stacking energy: -41.229 Base-Backbone interact. energy: 0.187 local terms energy: -59.049612 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -101.275969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.275969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.659529 (E_RNA) where: Base-Base interactions energy: -68.019 where: short stacking energy: -29.048 Base-Backbone interact. energy: -0.594 local terms energy: -46.046895 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -9.084 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 13.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -232.771823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.771823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.985620 (E_RNA) where: Base-Base interactions energy: -153.122 where: short stacking energy: -63.147 Base-Backbone interact. energy: -0.476 local terms energy: -79.881915 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -222.034639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.034639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.080670 (E_RNA) where: Base-Base interactions energy: -143.247 where: short stacking energy: -54.260 Base-Backbone interact. energy: -1.155 local terms energy: -78.295997 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -217.274036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.274036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.381427 (E_RNA) where: Base-Base interactions energy: -143.269 where: short stacking energy: -53.165 Base-Backbone interact. energy: -0.495 local terms energy: -73.617303 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -15.389 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: 6 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -185.775413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.775413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.258998 (E_RNA) where: Base-Base interactions energy: -120.294 where: short stacking energy: -40.286 Base-Backbone interact. energy: -0.467 local terms energy: -66.143069 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -202.023092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.023092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.069656 (E_RNA) where: Base-Base interactions energy: -135.301 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.203 local terms energy: -66.565491 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -164.086443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.086443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.518918 (E_RNA) where: Base-Base interactions energy: -113.333 where: short stacking energy: -42.945 Base-Backbone interact. energy: -0.093 local terms energy: -53.382199 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -188.523107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.523107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.976676 (E_RNA) where: Base-Base interactions energy: -134.849 where: short stacking energy: -53.710 Base-Backbone interact. energy: 0.631 local terms energy: -56.307474 where: bonds (distance) C4'-P energy: -9.230 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -106.530640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.530640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.984134 (E_RNA) where: Base-Base interactions energy: -64.265 where: short stacking energy: -26.293 Base-Backbone interact. energy: -0.389 local terms energy: -48.329333 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 6.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -235.397222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.397222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.445987 (E_RNA) where: Base-Base interactions energy: -157.764 where: short stacking energy: -71.786 Base-Backbone interact. energy: -0.503 local terms energy: -78.499160 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -231.833222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.833222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.996220 (E_RNA) where: Base-Base interactions energy: -148.740 where: short stacking energy: -61.364 Base-Backbone interact. energy: -1.068 local terms energy: -82.187868 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -17.546 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: 3 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -214.217342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.217342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.389327 (E_RNA) where: Base-Base interactions energy: -138.087 where: short stacking energy: -53.993 Base-Backbone interact. energy: -0.220 local terms energy: -76.082004 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -15.615 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: 1 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -202.018932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.018932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.402707 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -55.424 Base-Backbone interact. energy: -0.886 local terms energy: -63.652390 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -11.271 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: 6 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -194.752662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.752662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.556743 (E_RNA) where: Base-Base interactions energy: -118.204 where: short stacking energy: -44.745 Base-Backbone interact. energy: -0.441 local terms energy: -77.257545 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -16.312 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -167.265510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.265510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.362661 (E_RNA) where: Base-Base interactions energy: -118.743 where: short stacking energy: -45.633 Base-Backbone interact. energy: -0.089 local terms energy: -50.057658 where: bonds (distance) C4'-P energy: -8.499 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -2.455 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -162.188135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.188135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.512801 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -40.631 Base-Backbone interact. energy: -0.017 local terms energy: -64.570734 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -10.299 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -100.095195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.095195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.945884 (E_RNA) where: Base-Base interactions energy: -65.147 where: short stacking energy: -24.169 Base-Backbone interact. energy: -0.632 local terms energy: -43.166890 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -6.259 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: 1.073 Dist. restrs. and SS energy: 8.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -242.288365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.288365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.565938 (E_RNA) where: Base-Base interactions energy: -151.694 where: short stacking energy: -68.957 Base-Backbone interact. energy: -0.334 local terms energy: -90.909959 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -219.867451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.867451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.903800 (E_RNA) where: Base-Base interactions energy: -143.957 where: short stacking energy: -54.194 Base-Backbone interact. energy: -1.361 local terms energy: -74.585895 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -16.623 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: 3 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -214.720292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.720292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.732373 (E_RNA) where: Base-Base interactions energy: -146.923 where: short stacking energy: -60.477 Base-Backbone interact. energy: -0.362 local terms energy: -67.447504 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -8.166 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -194.513072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.513072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.612161 (E_RNA) where: Base-Base interactions energy: -132.496 where: short stacking energy: -49.344 Base-Backbone interact. energy: -0.545 local terms energy: -61.571299 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -11.308 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -11.787 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -192.970937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.970937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.313272 (E_RNA) where: Base-Base interactions energy: -120.337 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.224 local terms energy: -73.092196 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -192.764174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.764174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.584634 (E_RNA) where: Base-Base interactions energy: -124.626 where: short stacking energy: -49.359 Base-Backbone interact. energy: -0.549 local terms energy: -68.409614 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -12.030 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -121.722757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.722757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.628597 (E_RNA) where: Base-Base interactions energy: -82.685 where: short stacking energy: -38.725 Base-Backbone interact. energy: -0.002 local terms energy: -47.565847 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: 1.003 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -157.306564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.306564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.055442 (E_RNA) where: Base-Base interactions energy: -115.184 where: short stacking energy: -40.109 Base-Backbone interact. energy: -0.062 local terms energy: -46.810279 where: bonds (distance) C4'-P energy: -7.668 bonds (distance) P-C4' energy: -10.005 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -232.400167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.400167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.636218 (E_RNA) where: Base-Base interactions energy: -148.902 where: short stacking energy: -64.511 Base-Backbone interact. energy: -0.450 local terms energy: -83.410069 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -19.972 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -220.489788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.489788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.975639 (E_RNA) where: Base-Base interactions energy: -141.359 where: short stacking energy: -55.364 Base-Backbone interact. energy: -0.395 local terms energy: -79.564617 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -15.815 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -212.639716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.639716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.942122 (E_RNA) where: Base-Base interactions energy: -144.339 where: short stacking energy: -51.168 Base-Backbone interact. energy: -1.413 local terms energy: -68.219692 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -10.344 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -194.407953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.407953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.785182 (E_RNA) where: Base-Base interactions energy: -121.059 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.645 local terms energy: -73.080494 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -14.222 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: 1 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -200.479267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.479267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.635246 (E_RNA) where: Base-Base interactions energy: -138.881 where: short stacking energy: -59.826 Base-Backbone interact. energy: 2.017 local terms energy: -63.771308 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -14.409 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -138.093616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.093616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.301584 (E_RNA) where: Base-Base interactions energy: -88.433 where: short stacking energy: -37.144 Base-Backbone interact. energy: 0.363 local terms energy: -55.231980 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -7.096 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -179.242635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.242635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.126572 (E_RNA) where: Base-Base interactions energy: -119.758 where: short stacking energy: -49.050 Base-Backbone interact. energy: -0.413 local terms energy: -59.955716 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -125.850974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.850974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.557965 (E_RNA) where: Base-Base interactions energy: -77.702 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.089 local terms energy: -54.238634 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -11.223 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -233.434362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.434362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.775626 (E_RNA) where: Base-Base interactions energy: -153.532 where: short stacking energy: -55.662 Base-Backbone interact. energy: -0.386 local terms energy: -79.857963 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -16.997 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -230.848012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.848012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.954199 (E_RNA) where: Base-Base interactions energy: -151.424 where: short stacking energy: -67.208 Base-Backbone interact. energy: -0.616 local terms energy: -78.914414 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -13.987 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -206.667026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.667026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.059919 (E_RNA) where: Base-Base interactions energy: -136.287 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.168 local terms energy: -71.038625 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -201.476295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.476295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.575280 (E_RNA) where: Base-Base interactions energy: -142.089 where: short stacking energy: -49.425 Base-Backbone interact. energy: -1.266 local terms energy: -59.803762 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -7.480 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -199.878889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.878889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.363181 (E_RNA) where: Base-Base interactions energy: -138.574 where: short stacking energy: -57.680 Base-Backbone interact. energy: -0.505 local terms energy: -61.284219 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -11.863 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -143.407430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.407430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.593053 (E_RNA) where: Base-Base interactions energy: -99.427 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.092 local terms energy: -50.721457 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -10.887 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -2.080 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -188.993890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.993890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.383552 (E_RNA) where: Base-Base interactions energy: -113.002 where: short stacking energy: -38.228 Base-Backbone interact. energy: -0.497 local terms energy: -75.884747 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -120.105006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.105006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.261775 (E_RNA) where: Base-Base interactions energy: -75.938 where: short stacking energy: -32.154 Base-Backbone interact. energy: -0.191 local terms energy: -49.132536 where: bonds (distance) C4'-P energy: -8.521 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -10.550 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -218.989775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.989775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.108294 (E_RNA) where: Base-Base interactions energy: -145.935 where: short stacking energy: -62.912 Base-Backbone interact. energy: -0.299 local terms energy: -72.874271 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -208.725400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.725400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.945252 (E_RNA) where: Base-Base interactions energy: -133.153 where: short stacking energy: -45.819 Base-Backbone interact. energy: -0.190 local terms energy: -77.209367 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -227.509376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.509376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.686199 (E_RNA) where: Base-Base interactions energy: -148.787 where: short stacking energy: -63.295 Base-Backbone interact. energy: -0.449 local terms energy: -78.513796 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -195.379139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.379139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.506267 (E_RNA) where: Base-Base interactions energy: -131.475 where: short stacking energy: -48.084 Base-Backbone interact. energy: -0.458 local terms energy: -65.124175 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -200.596672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.596672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.863405 (E_RNA) where: Base-Base interactions energy: -135.705 where: short stacking energy: -52.216 Base-Backbone interact. energy: -0.813 local terms energy: -64.345048 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -12.850 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: 6 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -157.716763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.716763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.533162 (E_RNA) where: Base-Base interactions energy: -107.673 where: short stacking energy: -36.308 Base-Backbone interact. energy: -0.243 local terms energy: -51.616808 where: bonds (distance) C4'-P energy: -9.375 bonds (distance) P-C4' energy: -8.078 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -10.090 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -144.491977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.491977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.893066 (E_RNA) where: Base-Base interactions energy: -109.172 where: short stacking energy: -40.824 Base-Backbone interact. energy: -0.068 local terms energy: -41.652875 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -10.304 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -128.969610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.969610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.672693 (E_RNA) where: Base-Base interactions energy: -90.633 where: short stacking energy: -36.934 Base-Backbone interact. energy: -0.287 local terms energy: -48.896185 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 10.703 (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: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -227.282495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.282495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.354123 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -67.306 Base-Backbone interact. energy: 0.733 local terms energy: -75.569243 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -222.574356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.574356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.884584 (E_RNA) where: Base-Base interactions energy: -141.714 where: short stacking energy: -61.898 Base-Backbone interact. energy: -0.227 local terms energy: -80.944138 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -217.851465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.851465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.001545 (E_RNA) where: Base-Base interactions energy: -135.862 where: short stacking energy: -53.741 Base-Backbone interact. energy: -0.350 local terms energy: -81.789222 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -16.350 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -191.203637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.203637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.246319 (E_RNA) where: Base-Base interactions energy: -128.021 where: short stacking energy: -47.511 Base-Backbone interact. energy: -0.557 local terms energy: -64.904490 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -205.573929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.573929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.189987 (E_RNA) where: Base-Base interactions energy: -133.165 where: short stacking energy: -50.300 Base-Backbone interact. energy: -0.190 local terms energy: -72.834795 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -15.992 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: 6 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -139.677380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.677380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.374285 (E_RNA) where: Base-Base interactions energy: -82.126 where: short stacking energy: -32.376 Base-Backbone interact. energy: -0.181 local terms energy: -65.066361 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -141.444091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.444091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.780936 (E_RNA) where: Base-Base interactions energy: -86.207 where: short stacking energy: -34.018 Base-Backbone interact. energy: -0.245 local terms energy: -58.412162 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -9.943 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -2.797 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -126.461908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.461908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.986923 (E_RNA) where: Base-Base interactions energy: -75.594 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.151 local terms energy: -56.242309 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -215.809005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.809005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.052770 (E_RNA) where: Base-Base interactions energy: -141.061 where: short stacking energy: -54.787 Base-Backbone interact. energy: -0.012 local terms energy: -75.321193 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.244 (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: 3 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -212.507045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.507045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.809981 (E_RNA) where: Base-Base interactions energy: -141.208 where: short stacking energy: -58.525 Base-Backbone interact. energy: -0.364 local terms energy: -71.237585 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -14.080 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -217.595333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.595333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.925508 (E_RNA) where: Base-Base interactions energy: -144.806 where: short stacking energy: -56.455 Base-Backbone interact. energy: -0.565 local terms energy: -72.555214 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -15.400 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: 2 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -208.964482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.964482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.310010 (E_RNA) where: Base-Base interactions energy: -137.602 where: short stacking energy: -57.923 Base-Backbone interact. energy: -1.172 local terms energy: -70.535951 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -15.269 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: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -205.406910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.406910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.088829 (E_RNA) where: Base-Base interactions energy: -142.338 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.560 local terms energy: -63.590724 where: bonds (distance) C4'-P energy: -12.010 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -157.370249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.370249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.959950 (E_RNA) where: Base-Base interactions energy: -105.317 where: short stacking energy: -38.323 Base-Backbone interact. energy: -0.782 local terms energy: -53.273177 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -152.681289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.681289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.505262 (E_RNA) where: Base-Base interactions energy: -106.853 where: short stacking energy: -40.660 Base-Backbone interact. energy: 0.434 local terms energy: -51.086019 where: bonds (distance) C4'-P energy: -7.008 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -9.199 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -119.373666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.373666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.098430 (E_RNA) where: Base-Base interactions energy: -80.434 where: short stacking energy: -23.776 Base-Backbone interact. energy: -0.206 local terms energy: -47.458972 where: bonds (distance) C4'-P energy: -12.282 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: 1.514 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -221.538488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.538488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.759822 (E_RNA) where: Base-Base interactions energy: -144.368 where: short stacking energy: -61.433 Base-Backbone interact. energy: -0.127 local terms energy: -78.093800 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -212.891403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.891403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.835871 (E_RNA) where: Base-Base interactions energy: -143.684 where: short stacking energy: -61.891 Base-Backbone interact. energy: -0.248 local terms energy: -69.904146 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -224.266441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.266441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.523063 (E_RNA) where: Base-Base interactions energy: -149.209 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.618 local terms energy: -74.938429 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -202.780713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.780713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.354716 (E_RNA) where: Base-Base interactions energy: -138.580 where: short stacking energy: -60.038 Base-Backbone interact. energy: -0.320 local terms energy: -64.732787 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -209.700548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.700548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.802186 (E_RNA) where: Base-Base interactions energy: -139.826 where: short stacking energy: -64.613 Base-Backbone interact. energy: -0.401 local terms energy: -70.263305 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -16.368 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -158.225029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.225029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.274618 (E_RNA) where: Base-Base interactions energy: -105.118 where: short stacking energy: -34.009 Base-Backbone interact. energy: 0.534 local terms energy: -56.997809 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -142.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.242597 (E_RNA) where: Base-Base interactions energy: -104.741 where: short stacking energy: -35.970 Base-Backbone interact. energy: -0.307 local terms energy: -39.194289 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -7.541 flat angles C4'-P-C4' energy: -4.365 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -6.282 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -109.847951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.847951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.308298 (E_RNA) where: Base-Base interactions energy: -73.274 where: short stacking energy: -30.847 Base-Backbone interact. energy: -0.171 local terms energy: -42.862400 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -10.377 flat angles P-C4'-P energy: -0.070 tors. eta vs tors. theta energy: -4.596 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: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -221.435264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.435264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.572810 (E_RNA) where: Base-Base interactions energy: -146.069 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.126 local terms energy: -76.419247 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -17.293 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -221.015469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.015469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.216607 (E_RNA) where: Base-Base interactions energy: -146.651 where: short stacking energy: -61.642 Base-Backbone interact. energy: -0.454 local terms energy: -74.111597 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -219.994431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.994431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.301913 (E_RNA) where: Base-Base interactions energy: -148.575 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.354 local terms energy: -71.372854 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -209.156938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.156938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.987646 (E_RNA) where: Base-Base interactions energy: -149.465 where: short stacking energy: -66.484 Base-Backbone interact. energy: -0.437 local terms energy: -60.867646 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -4.985 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -195.894852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.894852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.312664 (E_RNA) where: Base-Base interactions energy: -136.238 where: short stacking energy: -61.516 Base-Backbone interact. energy: -0.932 local terms energy: -60.143524 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -12.257 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -137.305554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.305554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.198496 (E_RNA) where: Base-Base interactions energy: -96.764 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.422 local terms energy: -46.013080 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -12.971 flat angles C4'-P-C4' energy: -10.252 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -168.474491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.474491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.273519 (E_RNA) where: Base-Base interactions energy: -107.111 where: short stacking energy: -39.392 Base-Backbone interact. energy: -0.241 local terms energy: -65.921306 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 4.799 (S_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: 257 Temperature: 1.350000 Total energy: -144.062378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.062378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.172753 (E_RNA) where: Base-Base interactions energy: -89.730 where: short stacking energy: -27.464 Base-Backbone interact. energy: -0.256 local terms energy: -58.186758 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -216.762686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.762686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.913531 (E_RNA) where: Base-Base interactions energy: -137.300 where: short stacking energy: -55.379 Base-Backbone interact. energy: -0.157 local terms energy: -80.194862 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -227.149374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.149374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.238274 (E_RNA) where: Base-Base interactions energy: -143.730 where: short stacking energy: -56.989 Base-Backbone interact. energy: -0.417 local terms energy: -83.092006 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -16.570 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: 258 Temperature: 1.028571 Total energy: -227.377364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.377364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.636349 (E_RNA) where: Base-Base interactions energy: -140.990 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.482 local terms energy: -86.164303 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -21.861 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: 1 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -208.162447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.162447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.426452 (E_RNA) where: Base-Base interactions energy: -132.941 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.639 local terms energy: -74.846331 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -191.717977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.717977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.928539 (E_RNA) where: Base-Base interactions energy: -134.367 where: short stacking energy: -51.951 Base-Backbone interact. energy: -0.330 local terms energy: -57.231784 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -10.399 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -10.903 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: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -168.262568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.262568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.763411 (E_RNA) where: Base-Base interactions energy: -111.788 where: short stacking energy: -39.820 Base-Backbone interact. energy: 1.728 local terms energy: -59.703165 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -5.100 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -160.145334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.145334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.007740 (E_RNA) where: Base-Base interactions energy: -111.698 where: short stacking energy: -40.996 Base-Backbone interact. energy: -0.151 local terms energy: -50.158923 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -9.912 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -0.972 tors. eta vs tors. theta energy: -9.775 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -120.037546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.037546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.368802 (E_RNA) where: Base-Base interactions energy: -80.714 where: short stacking energy: -26.618 Base-Backbone interact. energy: -0.003 local terms energy: -42.651036 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -11.361 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -0.013 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 3.331 (S_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: 259 Temperature: 0.900000 Total energy: -223.103825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.103825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.239096 (E_RNA) where: Base-Base interactions energy: -147.411 where: short stacking energy: -62.542 Base-Backbone interact. energy: -0.370 local terms energy: -76.180564 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -215.296454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.296454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.641010 (E_RNA) where: Base-Base interactions energy: -142.856 where: short stacking energy: -62.437 Base-Backbone interact. energy: -0.494 local terms energy: -72.290971 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -17.094 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: 7 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -231.667353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.667353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.859742 (E_RNA) where: Base-Base interactions energy: -150.158 where: short stacking energy: -66.324 Base-Backbone interact. energy: 0.131 local terms energy: -81.832704 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -16.266 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: 2 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -206.737074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.737074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.243994 (E_RNA) where: Base-Base interactions energy: -130.136 where: short stacking energy: -45.166 Base-Backbone interact. energy: -1.015 local terms energy: -76.092763 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -13.635 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -197.283160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.283160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.717910 (E_RNA) where: Base-Base interactions energy: -132.085 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.237 local terms energy: -65.395710 where: bonds (distance) C4'-P energy: -9.738 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -169.870783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.870783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.930565 (E_RNA) where: Base-Base interactions energy: -122.412 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.559 local terms energy: -49.959401 where: bonds (distance) C4'-P energy: -9.162 bonds (distance) P-C4' energy: -7.738 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -154.761042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.761042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.180476 (E_RNA) where: Base-Base interactions energy: -110.215 where: short stacking energy: -33.695 Base-Backbone interact. energy: 1.187 local terms energy: -50.152260 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -10.398 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -172.358631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.358631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.641197 (E_RNA) where: Base-Base interactions energy: -115.521 where: short stacking energy: -46.353 Base-Backbone interact. energy: -0.976 local terms energy: -59.554451 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -13.115 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -225.475026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.475026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.090436 (E_RNA) where: Base-Base interactions energy: -152.307 where: short stacking energy: -64.453 Base-Backbone interact. energy: 0.502 local terms energy: -74.285228 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -13.425 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: 5 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -227.076885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.076885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.305067 (E_RNA) where: Base-Base interactions energy: -144.906 where: short stacking energy: -62.016 Base-Backbone interact. energy: -0.128 local terms energy: -82.732198 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -214.522799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.522799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.237143 (E_RNA) where: Base-Base interactions energy: -149.115 where: short stacking energy: -56.305 Base-Backbone interact. energy: -1.348 local terms energy: -65.774545 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -0.457 tors. eta vs tors. theta energy: -16.023 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -198.782088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.782088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.972235 (E_RNA) where: Base-Base interactions energy: -135.723 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.241 local terms energy: -63.069956 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -199.072852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.072852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.781456 (E_RNA) where: Base-Base interactions energy: -131.404 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.353 local terms energy: -68.155863 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -11.942 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -11.788 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -171.387870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.387870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.610656 (E_RNA) where: Base-Base interactions energy: -104.153 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.274 local terms energy: -69.184346 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -148.837281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.837281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.936737 (E_RNA) where: Base-Base interactions energy: -107.666 where: short stacking energy: -42.607 Base-Backbone interact. energy: 0.458 local terms energy: -42.728302 where: bonds (distance) C4'-P energy: -6.133 bonds (distance) P-C4' energy: -9.470 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -9.664 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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -134.120730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.120730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.327899 (E_RNA) where: Base-Base interactions energy: -92.913 where: short stacking energy: -35.097 Base-Backbone interact. energy: -0.130 local terms energy: -50.853421 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -2.626 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -217.269333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.269333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786230 (E_RNA) where: Base-Base interactions energy: -143.744 where: short stacking energy: -60.725 Base-Backbone interact. energy: -0.453 local terms energy: -73.588809 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -12.318 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: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -217.104460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.104460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.587210 (E_RNA) where: Base-Base interactions energy: -142.064 where: short stacking energy: -63.812 Base-Backbone interact. energy: -0.340 local terms energy: -75.182782 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -218.137371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.137371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.673937 (E_RNA) where: Base-Base interactions energy: -139.017 where: short stacking energy: -55.784 Base-Backbone interact. energy: -1.117 local terms energy: -78.627688 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -205.436938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.436938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.003840 (E_RNA) where: Base-Base interactions energy: -130.694 where: short stacking energy: -50.564 Base-Backbone interact. energy: -0.465 local terms energy: -76.512173 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -193.773880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.773880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.871971 (E_RNA) where: Base-Base interactions energy: -124.519 where: short stacking energy: -51.758 Base-Backbone interact. energy: -0.705 local terms energy: -70.880994 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -188.744425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.744425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.010467 (E_RNA) where: Base-Base interactions energy: -119.951 where: short stacking energy: -43.322 Base-Backbone interact. energy: -0.258 local terms energy: -68.801391 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -8.724 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -160.779707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.779707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.405642 (E_RNA) where: Base-Base interactions energy: -112.892 where: short stacking energy: -42.401 Base-Backbone interact. energy: -0.267 local terms energy: -49.247027 where: bonds (distance) C4'-P energy: -9.557 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -6.339 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: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -120.335587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.629722 (E_RNA) where: Base-Base interactions energy: -76.835 where: short stacking energy: -28.655 Base-Backbone interact. energy: 0.338 local terms energy: -56.789765 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 12.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -220.165914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.165914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.257652 (E_RNA) where: Base-Base interactions energy: -142.017 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.181 local terms energy: -78.385325 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -214.329045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.329045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.784438 (E_RNA) where: Base-Base interactions energy: -142.117 where: short stacking energy: -57.328 Base-Backbone interact. energy: -0.343 local terms energy: -72.325037 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -12.201 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: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -210.620323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.620323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.755725 (E_RNA) where: Base-Base interactions energy: -140.796 where: short stacking energy: -55.214 Base-Backbone interact. energy: -0.259 local terms energy: -69.700565 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -203.323063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.323063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.646038 (E_RNA) where: Base-Base interactions energy: -133.713 where: short stacking energy: -52.959 Base-Backbone interact. energy: -0.009 local terms energy: -69.923931 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -13.197 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: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -193.501710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.501710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.250872 (E_RNA) where: Base-Base interactions energy: -123.091 where: short stacking energy: -54.416 Base-Backbone interact. energy: -0.858 local terms energy: -73.302810 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -12.521 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: 262 Temperature: 1.221429 Total energy: -178.716762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.716762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.785136 (E_RNA) where: Base-Base interactions energy: -124.180 where: short stacking energy: -43.152 Base-Backbone interact. energy: -0.225 local terms energy: -54.919039 where: bonds (distance) C4'-P energy: -9.894 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -170.145935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.145935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.220338 (E_RNA) where: Base-Base interactions energy: -111.456 where: short stacking energy: -40.250 Base-Backbone interact. energy: 4.439 local terms energy: -63.203702 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -13.622 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: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -116.032078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.032078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.403856 (E_RNA) where: Base-Base interactions energy: -80.990 where: short stacking energy: -22.074 Base-Backbone interact. energy: -0.075 local terms energy: -40.583926 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -4.290 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -219.505739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.505739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.606391 (E_RNA) where: Base-Base interactions energy: -149.703 where: short stacking energy: -62.996 Base-Backbone interact. energy: 0.671 local terms energy: -70.861695 where: bonds (distance) C4'-P energy: -11.591 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -214.293067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.293067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.519752 (E_RNA) where: Base-Base interactions energy: -139.533 where: short stacking energy: -55.497 Base-Backbone interact. energy: -1.700 local terms energy: -73.792753 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -204.603277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.603277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.822464 (E_RNA) where: Base-Base interactions energy: -133.041 where: short stacking energy: -51.206 Base-Backbone interact. energy: -0.452 local terms energy: -71.329799 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -9.264 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: 263 Temperature: 1.092857 Total energy: -216.533912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.533912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.903680 (E_RNA) where: Base-Base interactions energy: -146.832 where: short stacking energy: -61.048 Base-Backbone interact. energy: -0.339 local terms energy: -69.732943 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -192.756913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.756913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.012595 (E_RNA) where: Base-Base interactions energy: -124.795 where: short stacking energy: -45.372 Base-Backbone interact. energy: -0.664 local terms energy: -67.553118 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -166.091760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.091760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.227931 (E_RNA) where: Base-Base interactions energy: -119.398 where: short stacking energy: -42.011 Base-Backbone interact. energy: 1.249 local terms energy: -48.078355 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -1.918 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -177.109348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.109348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.321172 (E_RNA) where: Base-Base interactions energy: -117.777 where: short stacking energy: -40.933 Base-Backbone interact. energy: -0.140 local terms energy: -63.667259 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -156.872245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.872245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.030318 (E_RNA) where: Base-Base interactions energy: -104.268 where: short stacking energy: -30.761 Base-Backbone interact. energy: -0.076 local terms energy: -56.869455 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 4.158 (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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -219.372479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.372479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.409349 (E_RNA) where: Base-Base interactions energy: -144.254 where: short stacking energy: -57.374 Base-Backbone interact. energy: -0.149 local terms energy: -75.632898 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -214.008775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.008775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466452 (E_RNA) where: Base-Base interactions energy: -142.079 where: short stacking energy: -57.836 Base-Backbone interact. energy: -0.315 local terms energy: -72.744752 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -205.161601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.161601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.011415 (E_RNA) where: Base-Base interactions energy: -130.017 where: short stacking energy: -55.819 Base-Backbone interact. energy: -0.470 local terms energy: -75.524885 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -15.678 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: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -205.894708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.894708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.074030 (E_RNA) where: Base-Base interactions energy: -144.637 where: short stacking energy: -60.111 Base-Backbone interact. energy: -0.424 local terms energy: -61.603749 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -8.915 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -200.208676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.208676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.067610 (E_RNA) where: Base-Base interactions energy: -127.472 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.405 local terms energy: -73.189775 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -11.484 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: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -163.410780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.410780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.104499 (E_RNA) where: Base-Base interactions energy: -109.529 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.197 local terms energy: -54.377863 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -164.476431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.476431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.942077 (E_RNA) where: Base-Base interactions energy: -107.497 where: short stacking energy: -40.013 Base-Backbone interact. energy: -0.180 local terms energy: -61.264230 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 4.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -183.930015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.930015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.031386 (E_RNA) where: Base-Base interactions energy: -112.739 where: short stacking energy: -39.183 Base-Backbone interact. energy: -0.375 local terms energy: -74.226681 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -4.396 tors. eta vs tors. theta energy: -14.541 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -227.863760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.863760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.951843 (E_RNA) where: Base-Base interactions energy: -150.476 where: short stacking energy: -61.435 Base-Backbone interact. energy: -1.290 local terms energy: -76.185768 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -207.805548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.805548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.980735 (E_RNA) where: Base-Base interactions energy: -136.250 where: short stacking energy: -54.405 Base-Backbone interact. energy: -0.462 local terms energy: -74.605310 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -11.972 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -207.125597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.125597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.498028 (E_RNA) where: Base-Base interactions energy: -137.321 where: short stacking energy: -58.594 Base-Backbone interact. energy: -0.350 local terms energy: -69.986399 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -205.789950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.789950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.850940 (E_RNA) where: Base-Base interactions energy: -146.547 where: short stacking energy: -60.144 Base-Backbone interact. energy: 2.650 local terms energy: -61.953172 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -14.077 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: 3 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -199.052209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.052209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.650478 (E_RNA) where: Base-Base interactions energy: -132.931 where: short stacking energy: -46.676 Base-Backbone interact. energy: -0.473 local terms energy: -66.451831 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -181.716835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.716835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.926429 (E_RNA) where: Base-Base interactions energy: -124.251 where: short stacking energy: -60.665 Base-Backbone interact. energy: -0.028 local terms energy: -62.361133 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -8.733 flat angles C4'-P-C4' energy: -11.857 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -18.520 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -169.894570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.894570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.355553 (E_RNA) where: Base-Base interactions energy: -112.841 where: short stacking energy: -35.605 Base-Backbone interact. energy: 1.622 local terms energy: -62.136760 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -132.993543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.993543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.676926 (E_RNA) where: Base-Base interactions energy: -86.873 where: short stacking energy: -29.086 Base-Backbone interact. energy: -0.412 local terms energy: -48.392233 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -11.313 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -3.282 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -219.863615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.863615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.021807 (E_RNA) where: Base-Base interactions energy: -147.656 where: short stacking energy: -56.598 Base-Backbone interact. energy: -0.235 local terms energy: -72.139322 where: bonds (distance) C4'-P energy: -9.968 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -222.283679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.283679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.643741 (E_RNA) where: Base-Base interactions energy: -144.663 where: short stacking energy: -57.134 Base-Backbone interact. energy: -0.535 local terms energy: -78.375633 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -221.711208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.711208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.821231 (E_RNA) where: Base-Base interactions energy: -150.032 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.550 local terms energy: -71.239016 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -16.864 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -206.167856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.167856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.633792 (E_RNA) where: Base-Base interactions energy: -137.685 where: short stacking energy: -54.737 Base-Backbone interact. energy: -0.345 local terms energy: -68.603267 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -201.858792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.858792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.902607 (E_RNA) where: Base-Base interactions energy: -130.551 where: short stacking energy: -49.932 Base-Backbone interact. energy: -0.051 local terms energy: -73.461656 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -170.883831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.883831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.797298 (E_RNA) where: Base-Base interactions energy: -109.810 where: short stacking energy: -37.306 Base-Backbone interact. energy: -0.127 local terms energy: -64.860436 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 3.913 (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: 6 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -181.363929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.363929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.022997 (E_RNA) where: Base-Base interactions energy: -121.031 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.046 local terms energy: -60.946322 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -6.339 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -163.455107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.455107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.056062 (E_RNA) where: Base-Base interactions energy: -106.736 where: short stacking energy: -39.402 Base-Backbone interact. energy: -0.319 local terms energy: -60.001042 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -218.852680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.852680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.860429 (E_RNA) where: Base-Base interactions energy: -139.618 where: short stacking energy: -51.798 Base-Backbone interact. energy: -1.284 local terms energy: -77.957656 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -219.749490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.749490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.024644 (E_RNA) where: Base-Base interactions energy: -147.346 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.341 local terms energy: -72.644928 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -212.248427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.248427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.361569 (E_RNA) where: Base-Base interactions energy: -137.372 where: short stacking energy: -49.908 Base-Backbone interact. energy: -0.445 local terms energy: -76.344257 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -187.699004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.699004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.606537 (E_RNA) where: Base-Base interactions energy: -114.768 where: short stacking energy: -48.723 Base-Backbone interact. energy: -0.238 local terms energy: -75.600542 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -195.439559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.439559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.551484 (E_RNA) where: Base-Base interactions energy: -127.220 where: short stacking energy: -52.784 Base-Backbone interact. energy: -1.027 local terms energy: -67.304032 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -175.254043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.254043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.945425 (E_RNA) where: Base-Base interactions energy: -125.502 where: short stacking energy: -45.619 Base-Backbone interact. energy: -0.320 local terms energy: -51.123127 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -10.027 Dist. restrs. and SS energy: 1.691 (S_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: 267 Temperature: 1.285714 Total energy: -158.169806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.169806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.086072 (E_RNA) where: Base-Base interactions energy: -101.635 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.193 local terms energy: -62.273450 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -158.605766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.605766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.908635 (E_RNA) where: Base-Base interactions energy: -105.857 where: short stacking energy: -44.662 Base-Backbone interact. energy: -0.234 local terms energy: -53.818042 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -227.768547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.768547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.920976 (E_RNA) where: Base-Base interactions energy: -154.056 where: short stacking energy: -63.065 Base-Backbone interact. energy: -0.754 local terms energy: -73.111027 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -12.706 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: 268 Temperature: 0.964286 Total energy: -234.339465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.339465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.632466 (E_RNA) where: Base-Base interactions energy: -153.551 where: short stacking energy: -65.973 Base-Backbone interact. energy: -0.447 local terms energy: -81.991746 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -19.202 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -223.123516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.123516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.339435 (E_RNA) where: Base-Base interactions energy: -150.195 where: short stacking energy: -62.967 Base-Backbone interact. energy: 1.909 local terms energy: -75.638647 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -13.626 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -205.943355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.943355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.131432 (E_RNA) where: Base-Base interactions energy: -133.667 where: short stacking energy: -52.423 Base-Backbone interact. energy: 1.164 local terms energy: -74.894195 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -203.779088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.779088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.024456 (E_RNA) where: Base-Base interactions energy: -132.619 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.001 local terms energy: -71.404776 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -13.250 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -190.875237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.875237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.478893 (E_RNA) where: Base-Base interactions energy: -123.897 where: short stacking energy: -51.627 Base-Backbone interact. energy: -0.298 local terms energy: -67.458418 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -170.523395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.523395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.409415 (E_RNA) where: Base-Base interactions energy: -115.966 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.524 local terms energy: -55.919731 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -159.591630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.591630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.524105 (E_RNA) where: Base-Base interactions energy: -111.141 where: short stacking energy: -38.133 Base-Backbone interact. energy: 0.554 local terms energy: -53.438423 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -225.749262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.749262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.138550 (E_RNA) where: Base-Base interactions energy: -148.486 where: short stacking energy: -60.135 Base-Backbone interact. energy: -1.352 local terms energy: -76.300867 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -15.521 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -234.773916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.773916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.931364 (E_RNA) where: Base-Base interactions energy: -156.899 where: short stacking energy: -64.996 Base-Backbone interact. energy: 1.393 local terms energy: -79.426011 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -17.065 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -216.450868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.450868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.902967 (E_RNA) where: Base-Base interactions energy: -136.229 where: short stacking energy: -58.332 Base-Backbone interact. energy: -0.645 local terms energy: -81.078957 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.452 (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: 6 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -183.036677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.036677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.200111 (E_RNA) where: Base-Base interactions energy: -120.750 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.726 local terms energy: -61.723922 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -9.765 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -204.172977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.172977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.553742 (E_RNA) where: Base-Base interactions energy: -126.612 where: short stacking energy: -51.382 Base-Backbone interact. energy: -0.382 local terms energy: -80.143932 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -16.101 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -186.731795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.731795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.418233 (E_RNA) where: Base-Base interactions energy: -119.314 where: short stacking energy: -49.486 Base-Backbone interact. energy: -0.423 local terms energy: -72.681812 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -129.905243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.905243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.610832 (E_RNA) where: Base-Base interactions energy: -84.568 where: short stacking energy: -36.605 Base-Backbone interact. energy: -0.146 local terms energy: -50.897064 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -8.404 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -154.786450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.786450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.225994 (E_RNA) where: Base-Base interactions energy: -105.653 where: short stacking energy: -36.748 Base-Backbone interact. energy: -0.452 local terms energy: -51.120189 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -6.184 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -241.588776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.588776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.596385 (E_RNA) where: Base-Base interactions energy: -152.401 where: short stacking energy: -64.357 Base-Backbone interact. energy: 0.429 local terms energy: -89.624824 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -218.663540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.663540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.837666 (E_RNA) where: Base-Base interactions energy: -143.786 where: short stacking energy: -60.066 Base-Backbone interact. energy: -1.459 local terms energy: -73.592428 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -213.071498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.071498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.559742 (E_RNA) where: Base-Base interactions energy: -145.309 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.593 local terms energy: -69.139692 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -194.065831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.065831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.433924 (E_RNA) where: Base-Base interactions energy: -123.209 where: short stacking energy: -46.911 Base-Backbone interact. energy: -0.459 local terms energy: -71.766081 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -11.736 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -203.550446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.550446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.808673 (E_RNA) where: Base-Base interactions energy: -133.503 where: short stacking energy: -51.739 Base-Backbone interact. energy: 0.197 local terms energy: -70.502876 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -11.700 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: 3 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -184.896654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.896654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.075684 (E_RNA) where: Base-Base interactions energy: -126.845 where: short stacking energy: -44.004 Base-Backbone interact. energy: -0.200 local terms energy: -61.106589 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -152.538310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.538310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.969670 (E_RNA) where: Base-Base interactions energy: -90.781 where: short stacking energy: -32.436 Base-Backbone interact. energy: -0.300 local terms energy: -66.889256 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -136.197609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.197609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.085064 (E_RNA) where: Base-Base interactions energy: -91.557 where: short stacking energy: -38.690 Base-Backbone interact. energy: -0.125 local terms energy: -52.649333 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -233.976786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.080517 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -62.563 Base-Backbone interact. energy: -0.476 local terms energy: -85.510622 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -18.115 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: 2 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -217.946922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.946922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.372027 (E_RNA) where: Base-Base interactions energy: -142.139 where: short stacking energy: -53.374 Base-Backbone interact. energy: -1.126 local terms energy: -75.107092 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -12.165 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: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -205.750647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.750647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.960102 (E_RNA) where: Base-Base interactions energy: -131.656 where: short stacking energy: -41.047 Base-Backbone interact. energy: -0.744 local terms energy: -76.961323 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -214.273497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.273497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.550008 (E_RNA) where: Base-Base interactions energy: -150.204 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.402 local terms energy: -63.943390 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -14.415 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: 6 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -192.964897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.964897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.431211 (E_RNA) where: Base-Base interactions energy: -126.650 where: short stacking energy: -49.694 Base-Backbone interact. energy: 0.315 local terms energy: -67.095732 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -9.385 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: 3 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -197.047724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.047724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.529083 (E_RNA) where: Base-Base interactions energy: -131.649 where: short stacking energy: -53.031 Base-Backbone interact. energy: -0.279 local terms energy: -65.789066 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -10.106 Dist. restrs. and SS energy: 0.481 (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: 4 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -140.358082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.358082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.860895 (E_RNA) where: Base-Base interactions energy: -88.223 where: short stacking energy: -29.292 Base-Backbone interact. energy: -0.467 local terms energy: -60.170838 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -167.646538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.646538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.759900 (E_RNA) where: Base-Base interactions energy: -114.571 where: short stacking energy: -28.600 Base-Backbone interact. energy: -0.512 local terms energy: -54.676955 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 2.113 (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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -217.481615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.481615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.853414 (E_RNA) where: Base-Base interactions energy: -147.744 where: short stacking energy: -55.700 Base-Backbone interact. energy: -0.576 local terms energy: -69.533434 where: bonds (distance) C4'-P energy: -9.416 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -14.335 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: 1 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -213.021954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.021954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.160050 (E_RNA) where: Base-Base interactions energy: -140.492 where: short stacking energy: -57.941 Base-Backbone interact. energy: 0.481 local terms energy: -73.149371 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -13.196 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: 272 Temperature: 1.028571 Total energy: -210.692336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.692336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.036534 (E_RNA) where: Base-Base interactions energy: -140.022 where: short stacking energy: -59.159 Base-Backbone interact. energy: -0.407 local terms energy: -70.607365 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -201.262086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.262086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.663054 (E_RNA) where: Base-Base interactions energy: -137.767 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.423 local terms energy: -63.473346 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -10.642 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -192.907289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.907289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.385074 (E_RNA) where: Base-Base interactions energy: -128.512 where: short stacking energy: -49.835 Base-Backbone interact. energy: -0.479 local terms energy: -64.393659 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -13.047 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: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -185.222167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.222167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.605107 (E_RNA) where: Base-Base interactions energy: -121.884 where: short stacking energy: -48.721 Base-Backbone interact. energy: 0.659 local terms energy: -66.380140 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -12.516 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -171.979863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.979863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.993852 (E_RNA) where: Base-Base interactions energy: -123.881 where: short stacking energy: -44.747 Base-Backbone interact. energy: 2.358 local terms energy: -54.803090 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -149.341164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.341164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.788039 (E_RNA) where: Base-Base interactions energy: -94.631 where: short stacking energy: -47.040 Base-Backbone interact. energy: -0.153 local terms energy: -59.003634 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -11.330 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -226.141363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.141363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.290317 (E_RNA) where: Base-Base interactions energy: -146.565 where: short stacking energy: -57.905 Base-Backbone interact. energy: -1.315 local terms energy: -78.410242 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -14.312 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -224.427619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.427619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.601594 (E_RNA) where: Base-Base interactions energy: -146.257 where: short stacking energy: -62.038 Base-Backbone interact. energy: -0.693 local terms energy: -77.651579 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -212.726410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.726410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.887827 (E_RNA) where: Base-Base interactions energy: -140.030 where: short stacking energy: -57.185 Base-Backbone interact. energy: 0.019 local terms energy: -72.875909 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -13.504 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: 6 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -206.470335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.470335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.972710 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -52.279 Base-Backbone interact. energy: -0.333 local terms energy: -69.848891 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -10.049 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: 273 Temperature: 1.157143 Total energy: -216.856201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.856201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.401475 (E_RNA) where: Base-Base interactions energy: -143.249 where: short stacking energy: -64.606 Base-Backbone interact. energy: 0.782 local terms energy: -74.934688 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -192.669798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.669798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.157778 (E_RNA) where: Base-Base interactions energy: -127.014 where: short stacking energy: -45.444 Base-Backbone interact. energy: -0.051 local terms energy: -67.093299 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -12.692 Dist. restrs. and SS energy: 1.488 (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: 8 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -166.850788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.850788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.370685 (E_RNA) where: Base-Base interactions energy: -113.383 where: short stacking energy: -36.689 Base-Backbone interact. energy: -0.264 local terms energy: -55.735865 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -8.852 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -9.201 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -119.719277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.719277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.987757 (E_RNA) where: Base-Base interactions energy: -76.905 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.046 local terms energy: -53.036422 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 10.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -237.364263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.364263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.486410 (E_RNA) where: Base-Base interactions energy: -156.111 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.716 local terms energy: -80.659577 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -213.687053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.687053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.145715 (E_RNA) where: Base-Base interactions energy: -138.225 where: short stacking energy: -49.318 Base-Backbone interact. energy: -1.081 local terms energy: -74.840353 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -205.804127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.804127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.461669 (E_RNA) where: Base-Base interactions energy: -134.317 where: short stacking energy: -52.475 Base-Backbone interact. energy: 2.095 local terms energy: -74.239573 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -204.571205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.571205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.870838 (E_RNA) where: Base-Base interactions energy: -126.241 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.991 local terms energy: -77.638944 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -15.257 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: 5 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -204.281744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.281744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.985461 (E_RNA) where: Base-Base interactions energy: -135.899 where: short stacking energy: -51.057 Base-Backbone interact. energy: -0.198 local terms energy: -68.888362 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -13.761 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -184.395626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.395626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.476096 (E_RNA) where: Base-Base interactions energy: -127.066 where: short stacking energy: -47.875 Base-Backbone interact. energy: -0.221 local terms energy: -58.188694 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -12.048 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -10.929 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: 8 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -166.296555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.296555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.057425 (E_RNA) where: Base-Base interactions energy: -107.493 where: short stacking energy: -38.132 Base-Backbone interact. energy: 0.389 local terms energy: -62.953966 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -145.834043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.834043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.453655 (E_RNA) where: Base-Base interactions energy: -96.894 where: short stacking energy: -36.383 Base-Backbone interact. energy: -0.231 local terms energy: -56.328710 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -233.138154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.138154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.372415 (E_RNA) where: Base-Base interactions energy: -156.044 where: short stacking energy: -62.032 Base-Backbone interact. energy: -0.770 local terms energy: -76.558483 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -219.857810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.857810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.047590 (E_RNA) where: Base-Base interactions energy: -145.146 where: short stacking energy: -54.446 Base-Backbone interact. energy: 0.477 local terms energy: -75.378158 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -195.295156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.295156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.994081 (E_RNA) where: Base-Base interactions energy: -134.644 where: short stacking energy: -51.131 Base-Backbone interact. energy: -0.099 local terms energy: -61.251809 where: bonds (distance) C4'-P energy: -9.239 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -8.993 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: 5 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -213.715634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.715634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.157052 (E_RNA) where: Base-Base interactions energy: -136.158 where: short stacking energy: -55.570 Base-Backbone interact. energy: -0.335 local terms energy: -78.059760 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -188.107931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.107931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.480131 (E_RNA) where: Base-Base interactions energy: -122.675 where: short stacking energy: -41.798 Base-Backbone interact. energy: -0.369 local terms energy: -65.813951 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -9.839 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -180.076093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.076093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.988342 (E_RNA) where: Base-Base interactions energy: -116.424 where: short stacking energy: -46.669 Base-Backbone interact. energy: -1.541 local terms energy: -68.023871 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -165.880829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.880829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.737399 (E_RNA) where: Base-Base interactions energy: -111.676 where: short stacking energy: -42.344 Base-Backbone interact. energy: -0.228 local terms energy: -54.883988 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -139.315367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.315367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.937313 (E_RNA) where: Base-Base interactions energy: -84.327 where: short stacking energy: -42.117 Base-Backbone interact. energy: -0.394 local terms energy: -62.323575 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 7.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -242.771103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.771103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.859109 (E_RNA) where: Base-Base interactions energy: -149.629 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.949 local terms energy: -92.281233 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -237.391080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.391080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.864010 (E_RNA) where: Base-Base interactions energy: -152.643 where: short stacking energy: -64.679 Base-Backbone interact. energy: -0.668 local terms energy: -84.552340 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -18.257 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: 5 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -214.720426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.720426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.333407 (E_RNA) where: Base-Base interactions energy: -145.277 where: short stacking energy: -62.827 Base-Backbone interact. energy: -0.640 local terms energy: -71.609428 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -14.108 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -203.238655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.238655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.314172 (E_RNA) where: Base-Base interactions energy: -128.737 where: short stacking energy: -44.080 Base-Backbone interact. energy: -0.582 local terms energy: -73.994983 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -177.640470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.640470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.983986 (E_RNA) where: Base-Base interactions energy: -123.278 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.436 local terms energy: -61.269502 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 7.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -198.287529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.287529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.950462 (E_RNA) where: Base-Base interactions energy: -127.456 where: short stacking energy: -48.855 Base-Backbone interact. energy: -0.688 local terms energy: -70.805752 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -15.546 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: 7, replica: 3 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -183.087056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.087056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.173807 (E_RNA) where: Base-Base interactions energy: -118.678 where: short stacking energy: -41.587 Base-Backbone interact. energy: -0.372 local terms energy: -64.123656 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -160.108933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.108933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.482120 (E_RNA) where: Base-Base interactions energy: -103.418 where: short stacking energy: -42.957 Base-Backbone interact. energy: -0.104 local terms energy: -61.583345 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -228.623729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.623729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.623729 (E_RNA) where: Base-Base interactions energy: -143.929 where: short stacking energy: -56.049 Base-Backbone interact. energy: -1.097 local terms energy: -83.598142 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -18.587 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: 277 Temperature: 0.964286 Total energy: -232.836213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.836213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.844000 (E_RNA) where: Base-Base interactions energy: -152.883 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.620 local terms energy: -79.375768 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -204.530875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.530875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.308141 (E_RNA) where: Base-Base interactions energy: -126.856 where: short stacking energy: -45.166 Base-Backbone interact. energy: -1.052 local terms energy: -78.357718 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -11.965 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -184.885762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.885762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.397445 (E_RNA) where: Base-Base interactions energy: -128.293 where: short stacking energy: -54.942 Base-Backbone interact. energy: -0.215 local terms energy: -58.889577 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -7.078 tors. eta vs tors. theta energy: -15.387 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: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -190.759535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.759535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.271283 (E_RNA) where: Base-Base interactions energy: -120.898 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.430 local terms energy: -69.943373 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -11.358 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: 3 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -193.047741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.047741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.318689 (E_RNA) where: Base-Base interactions energy: -135.707 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.405 local terms energy: -57.935282 where: bonds (distance) C4'-P energy: -9.764 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -177.301457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.301457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.871971 (E_RNA) where: Base-Base interactions energy: -121.474 where: short stacking energy: -40.551 Base-Backbone interact. energy: -1.012 local terms energy: -56.385888 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -14.735 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -112.840577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.840577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.565738 (E_RNA) where: Base-Base interactions energy: -79.913 where: short stacking energy: -35.337 Base-Backbone interact. energy: -0.507 local terms energy: -45.145991 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -6.273 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 12.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -221.930402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.930402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.938590 (E_RNA) where: Base-Base interactions energy: -143.659 where: short stacking energy: -52.888 Base-Backbone interact. energy: -1.287 local terms energy: -77.992862 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -15.085 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -225.235142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.235142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.381238 (E_RNA) where: Base-Base interactions energy: -148.125 where: short stacking energy: -59.550 Base-Backbone interact. energy: -0.546 local terms energy: -76.709885 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -212.096614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.096614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.265855 (E_RNA) where: Base-Base interactions energy: -142.462 where: short stacking energy: -57.310 Base-Backbone interact. energy: -0.716 local terms energy: -69.087973 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -196.673880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.673880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.342878 (E_RNA) where: Base-Base interactions energy: -128.962 where: short stacking energy: -52.824 Base-Backbone interact. energy: 0.616 local terms energy: -68.996655 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -12.147 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: 3 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -186.861072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.861072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.726595 (E_RNA) where: Base-Base interactions energy: -121.275 where: short stacking energy: -53.060 Base-Backbone interact. energy: 0.613 local terms energy: -67.064991 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -194.346345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.346345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.414922 (E_RNA) where: Base-Base interactions energy: -132.844 where: short stacking energy: -49.036 Base-Backbone interact. energy: -1.042 local terms energy: -60.554111 where: bonds (distance) C4'-P energy: -6.419 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -173.013745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.013745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.617928 (E_RNA) where: Base-Base interactions energy: -119.264 where: short stacking energy: -43.711 Base-Backbone interact. energy: 1.908 local terms energy: -57.261858 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -119.675866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.675866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.041228 (E_RNA) where: Base-Base interactions energy: -77.197 where: short stacking energy: -34.852 Base-Backbone interact. energy: -0.525 local terms energy: -59.319498 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -6.994 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 17.365 (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: 279 Temperature: 0.900000 Total energy: -221.490684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.490684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.490684 (E_RNA) where: Base-Base interactions energy: -144.984 where: short stacking energy: -56.843 Base-Backbone interact. energy: -0.789 local terms energy: -75.717741 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -15.126 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: 279 Temperature: 0.964286 Total energy: -233.315194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.315194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.710371 (E_RNA) where: Base-Base interactions energy: -150.781 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.403 local terms energy: -82.525878 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -19.328 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: 5 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -207.657089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.657089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.097239 (E_RNA) where: Base-Base interactions energy: -135.059 where: short stacking energy: -56.963 Base-Backbone interact. energy: -0.662 local terms energy: -72.375759 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -205.712788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.712788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.915548 (E_RNA) where: Base-Base interactions energy: -136.703 where: short stacking energy: -57.358 Base-Backbone interact. energy: 0.395 local terms energy: -69.607077 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -14.178 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: 279 Temperature: 1.157143 Total energy: -180.135665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.135665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.925735 (E_RNA) where: Base-Base interactions energy: -124.601 where: short stacking energy: -50.003 Base-Backbone interact. energy: 1.301 local terms energy: -57.625591 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -182.895103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.895103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.806160 (E_RNA) where: Base-Base interactions energy: -115.641 where: short stacking energy: -43.835 Base-Backbone interact. energy: 1.432 local terms energy: -69.596849 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -14.776 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -172.960460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.960460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.017966 (E_RNA) where: Base-Base interactions energy: -115.809 where: short stacking energy: -39.870 Base-Backbone interact. energy: 0.288 local terms energy: -58.853190 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -126.692180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.692180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.985338 (E_RNA) where: Base-Base interactions energy: -80.791 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.344 local terms energy: -52.850617 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -1.762 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -237.162098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.162098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.223671 (E_RNA) where: Base-Base interactions energy: -154.137 where: short stacking energy: -60.244 Base-Backbone interact. energy: -0.506 local terms energy: -82.579933 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -215.121236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.121236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.219464 (E_RNA) where: Base-Base interactions energy: -140.336 where: short stacking energy: -51.437 Base-Backbone interact. energy: -1.666 local terms energy: -73.217658 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -13.069 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: 8 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -220.335191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.335191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.554619 (E_RNA) where: Base-Base interactions energy: -151.641 where: short stacking energy: -64.141 Base-Backbone interact. energy: 1.594 local terms energy: -70.507548 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -13.172 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: 5 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -202.810310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.810310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.403909 (E_RNA) where: Base-Base interactions energy: -127.778 where: short stacking energy: -46.987 Base-Backbone interact. energy: -1.156 local terms energy: -74.469941 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -10.806 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: 5, replica: 1 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -203.257912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.257912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.901976 (E_RNA) where: Base-Base interactions energy: -131.091 where: short stacking energy: -50.813 Base-Backbone interact. energy: -0.443 local terms energy: -72.368761 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -184.788699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.788699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.307740 (E_RNA) where: Base-Base interactions energy: -127.545 where: short stacking energy: -54.775 Base-Backbone interact. energy: -0.283 local terms energy: -57.479514 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -177.452432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.452432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.684201 (E_RNA) where: Base-Base interactions energy: -127.167 where: short stacking energy: -44.438 Base-Backbone interact. energy: -0.907 local terms energy: -49.610068 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -9.981 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -146.327770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.327770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.056986 (E_RNA) where: Base-Base interactions energy: -99.201 where: short stacking energy: -30.416 Base-Backbone interact. energy: -0.017 local terms energy: -48.916812 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -2.942 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -237.106237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.106237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.197917 (E_RNA) where: Base-Base interactions energy: -155.169 where: short stacking energy: -62.416 Base-Backbone interact. energy: 1.284 local terms energy: -83.578157 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -221.559155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.559155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.761377 (E_RNA) where: Base-Base interactions energy: -141.060 where: short stacking energy: -59.140 Base-Backbone interact. energy: -0.369 local terms energy: -80.331756 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -13.432 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: 2 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -201.197191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.197191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.233415 (E_RNA) where: Base-Base interactions energy: -126.809 where: short stacking energy: -45.277 Base-Backbone interact. energy: -1.258 local terms energy: -73.165640 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -11.138 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -205.579995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.579995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.094525 (E_RNA) where: Base-Base interactions energy: -134.687 where: short stacking energy: -54.275 Base-Backbone interact. energy: -0.434 local terms energy: -72.606690 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -15.813 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -193.678797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.678797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.215405 (E_RNA) where: Base-Base interactions energy: -126.521 where: short stacking energy: -46.634 Base-Backbone interact. energy: -0.416 local terms energy: -67.278644 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -182.969249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.969249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.066354 (E_RNA) where: Base-Base interactions energy: -121.664 where: short stacking energy: -37.362 Base-Backbone interact. energy: -0.484 local terms energy: -60.918321 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -172.573871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.573871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.100731 (E_RNA) where: Base-Base interactions energy: -106.290 where: short stacking energy: -41.056 Base-Backbone interact. energy: -0.561 local terms energy: -68.250286 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 2.527 (S_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: 281 Temperature: 1.350000 Total energy: -113.736327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.736327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.412944 (E_RNA) where: Base-Base interactions energy: -74.558 where: short stacking energy: -24.609 Base-Backbone interact. energy: -0.316 local terms energy: -46.881242 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -6.060 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -235.754405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.754405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.958034 (E_RNA) where: Base-Base interactions energy: -153.110 where: short stacking energy: -62.422 Base-Backbone interact. energy: -0.448 local terms energy: -82.400750 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -15.088 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -223.797629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.797629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.073681 (E_RNA) where: Base-Base interactions energy: -147.763 where: short stacking energy: -66.261 Base-Backbone interact. energy: 0.345 local terms energy: -76.654920 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -200.848377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.848377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.333806 (E_RNA) where: Base-Base interactions energy: -130.819 where: short stacking energy: -54.876 Base-Backbone interact. energy: -0.490 local terms energy: -71.762490 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -202.419504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.419504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.862190 (E_RNA) where: Base-Base interactions energy: -138.345 where: short stacking energy: -48.889 Base-Backbone interact. energy: -1.608 local terms energy: -62.908345 where: bonds (distance) C4'-P energy: -8.981 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -172.458157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.458157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.942139 (E_RNA) where: Base-Base interactions energy: -112.929 where: short stacking energy: -43.816 Base-Backbone interact. energy: 1.210 local terms energy: -62.444964 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -173.690081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.690081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.555343 (E_RNA) where: Base-Base interactions energy: -114.238 where: short stacking energy: -46.619 Base-Backbone interact. energy: -0.909 local terms energy: -59.408496 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -198.683147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.683147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.869935 (E_RNA) where: Base-Base interactions energy: -136.756 where: short stacking energy: -58.230 Base-Backbone interact. energy: -0.264 local terms energy: -62.128759 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -97.137023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.137023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.232797 (E_RNA) where: Base-Base interactions energy: -57.322 where: short stacking energy: -19.720 Base-Backbone interact. energy: -0.864 local terms energy: -48.673337 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: 0.658 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -225.074244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.074244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.075869 (E_RNA) where: Base-Base interactions energy: -146.401 where: short stacking energy: -59.518 Base-Backbone interact. energy: -0.424 local terms energy: -78.649581 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -219.066567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.066567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098966 (E_RNA) where: Base-Base interactions energy: -141.546 where: short stacking energy: -56.999 Base-Backbone interact. energy: -0.809 local terms energy: -77.369957 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -212.770049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.770049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.148993 (E_RNA) where: Base-Base interactions energy: -138.504 where: short stacking energy: -54.045 Base-Backbone interact. energy: 0.547 local terms energy: -75.191834 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -204.044041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.044041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.264762 (E_RNA) where: Base-Base interactions energy: -140.293 where: short stacking energy: -54.557 Base-Backbone interact. energy: 1.147 local terms energy: -65.119101 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -10.542 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -14.758 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: 6 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -199.939696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.939696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.436377 (E_RNA) where: Base-Base interactions energy: -129.964 where: short stacking energy: -51.101 Base-Backbone interact. energy: 0.059 local terms energy: -70.531555 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -192.849200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.849200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.418038 (E_RNA) where: Base-Base interactions energy: -128.367 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.482 local terms energy: -65.015334 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -168.312697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.312697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.481689 (E_RNA) where: Base-Base interactions energy: -111.998 where: short stacking energy: -41.930 Base-Backbone interact. energy: -0.556 local terms energy: -56.927374 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -121.312222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.312222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.926678 (E_RNA) where: Base-Base interactions energy: -83.082 where: short stacking energy: -28.246 Base-Backbone interact. energy: -0.572 local terms energy: -43.272738 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -13.091 flat angles C4'-P-C4' energy: -6.134 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 5.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -223.640009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.640009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.046590 (E_RNA) where: Base-Base interactions energy: -146.945 where: short stacking energy: -62.625 Base-Backbone interact. energy: -0.191 local terms energy: -76.910152 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -226.316310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.316310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.540347 (E_RNA) where: Base-Base interactions energy: -151.362 where: short stacking energy: -63.133 Base-Backbone interact. energy: -0.570 local terms energy: -75.378126 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -205.233732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.233732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.658867 (E_RNA) where: Base-Base interactions energy: -131.266 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.703 local terms energy: -73.690109 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -199.526795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.526795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.667872 (E_RNA) where: Base-Base interactions energy: -128.169 where: short stacking energy: -45.144 Base-Backbone interact. energy: -0.701 local terms energy: -70.798107 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -192.179653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.179653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.216045 (E_RNA) where: Base-Base interactions energy: -134.297 where: short stacking energy: -53.842 Base-Backbone interact. energy: -0.064 local terms energy: -57.854137 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -7.662 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -202.599229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.599229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.154247 (E_RNA) where: Base-Base interactions energy: -129.982 where: short stacking energy: -50.524 Base-Backbone interact. energy: -0.374 local terms energy: -72.798701 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -14.097 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -128.224538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.224538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.079371 (E_RNA) where: Base-Base interactions energy: -87.299 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.366 local terms energy: -48.414370 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -10.368 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -124.741489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.741489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.483319 (E_RNA) where: Base-Base interactions energy: -82.334 where: short stacking energy: -27.991 Base-Backbone interact. energy: -0.388 local terms energy: -44.762008 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -3.449 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -3.475 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -231.823929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.823929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.921739 (E_RNA) where: Base-Base interactions energy: -149.598 where: short stacking energy: -62.423 Base-Backbone interact. energy: 0.219 local terms energy: -82.856288 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -218.929804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.929804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.380550 (E_RNA) where: Base-Base interactions energy: -145.150 where: short stacking energy: -61.315 Base-Backbone interact. energy: -1.134 local terms energy: -73.096891 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -14.536 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: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -209.449760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.449760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.813852 (E_RNA) where: Base-Base interactions energy: -137.768 where: short stacking energy: -52.968 Base-Backbone interact. energy: -0.738 local terms energy: -71.308620 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -204.868987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.868987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.141631 (E_RNA) where: Base-Base interactions energy: -129.671 where: short stacking energy: -51.268 Base-Backbone interact. energy: -0.538 local terms energy: -74.932385 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -14.753 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -189.573382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.573382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.069914 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -43.419 Base-Backbone interact. energy: 0.046 local terms energy: -61.347689 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -144.138690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.138690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.978548 (E_RNA) where: Base-Base interactions energy: -92.852 where: short stacking energy: -36.118 Base-Backbone interact. energy: -0.283 local terms energy: -61.328969 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: 8.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -170.355917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.355917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.248736 (E_RNA) where: Base-Base interactions energy: -120.097 where: short stacking energy: -45.686 Base-Backbone interact. energy: 1.825 local terms energy: -53.415604 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -126.184516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.184516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.590339 (E_RNA) where: Base-Base interactions energy: -82.039 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.738 local terms energy: -47.813769 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: 1.828 tors. eta vs tors. theta energy: -7.761 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -235.191237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.191237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.718211 (E_RNA) where: Base-Base interactions energy: -149.965 where: short stacking energy: -62.398 Base-Backbone interact. energy: 0.016 local terms energy: -85.769550 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -18.217 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -219.791922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.791922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.843762 (E_RNA) where: Base-Base interactions energy: -150.674 where: short stacking energy: -61.315 Base-Backbone interact. energy: -0.851 local terms energy: -68.947433 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.052 (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: 3 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -195.620040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.620040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.052516 (E_RNA) where: Base-Base interactions energy: -138.897 where: short stacking energy: -61.560 Base-Backbone interact. energy: -0.583 local terms energy: -58.657902 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -201.971745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.971745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.158656 (E_RNA) where: Base-Base interactions energy: -132.333 where: short stacking energy: -51.826 Base-Backbone interact. energy: -0.706 local terms energy: -69.119577 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -188.706354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.706354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042466 (E_RNA) where: Base-Base interactions energy: -125.598 where: short stacking energy: -39.389 Base-Backbone interact. energy: -0.162 local terms energy: -63.282928 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -6.342 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: 4 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -138.100130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.100130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.553948 (E_RNA) where: Base-Base interactions energy: -83.500 where: short stacking energy: -28.771 Base-Backbone interact. energy: -0.631 local terms energy: -61.466670 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -3.154 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -132.696499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.696499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.228450 (E_RNA) where: Base-Base interactions energy: -82.022 where: short stacking energy: -29.886 Base-Backbone interact. energy: -0.351 local terms energy: -56.855488 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -4.655 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -151.169754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.169754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.260741 (E_RNA) where: Base-Base interactions energy: -105.075 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.345 local terms energy: -46.841125 where: bonds (distance) C4'-P energy: -9.187 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -8.923 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -5.383 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -234.984834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.984834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.007703 (E_RNA) where: Base-Base interactions energy: -155.089 where: short stacking energy: -65.359 Base-Backbone interact. energy: -0.440 local terms energy: -79.478315 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -17.502 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -210.921226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.921226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.932357 (E_RNA) where: Base-Base interactions energy: -136.759 where: short stacking energy: -46.354 Base-Backbone interact. energy: -0.956 local terms energy: -73.218199 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -12.113 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: 287 Temperature: 1.028571 Total energy: -193.483009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.483009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.985823 (E_RNA) where: Base-Base interactions energy: -134.712 where: short stacking energy: -50.836 Base-Backbone interact. energy: -0.965 local terms energy: -60.161309 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -9.611 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -198.754775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.754775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.272580 (E_RNA) where: Base-Base interactions energy: -130.269 where: short stacking energy: -51.081 Base-Backbone interact. energy: -0.186 local terms energy: -70.253384 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -11.744 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.518 (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: 8 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -192.068994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.068994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.571068 (E_RNA) where: Base-Base interactions energy: -127.485 where: short stacking energy: -49.375 Base-Backbone interact. energy: -0.154 local terms energy: -65.354373 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -9.587 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -149.309281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.309281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.020602 (E_RNA) where: Base-Base interactions energy: -93.144 where: short stacking energy: -30.285 Base-Backbone interact. energy: -0.407 local terms energy: -57.469507 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -10.831 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 1.711 (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: 4 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -105.807799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.807799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.969219 (E_RNA) where: Base-Base interactions energy: -82.381 where: short stacking energy: -27.657 Base-Backbone interact. energy: -1.175 local terms energy: -36.507673 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -7.453 flat angles C4'-P-C4' energy: -10.429 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -171.132485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.132485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.068694 (E_RNA) where: Base-Base interactions energy: -122.577 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.337 local terms energy: -50.154157 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -4.377 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -8.327 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: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -233.407159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.407159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.504980 (E_RNA) where: Base-Base interactions energy: -150.990 where: short stacking energy: -61.740 Base-Backbone interact. energy: 0.186 local terms energy: -82.701141 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -210.247170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.247170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.299344 (E_RNA) where: Base-Base interactions energy: -135.746 where: short stacking energy: -53.699 Base-Backbone interact. energy: -1.179 local terms energy: -73.446683 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -9.954 Dist. restrs. and SS energy: 0.052 (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: 5 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -205.820245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.820245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.831641 (E_RNA) where: Base-Base interactions energy: -133.371 where: short stacking energy: -45.016 Base-Backbone interact. energy: -0.215 local terms energy: -73.954343 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -193.519451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.519451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.308317 (E_RNA) where: Base-Base interactions energy: -125.056 where: short stacking energy: -54.366 Base-Backbone interact. energy: -1.356 local terms energy: -69.039365 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -186.411698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.411698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.101354 (E_RNA) where: Base-Base interactions energy: -133.725 where: short stacking energy: -54.890 Base-Backbone interact. energy: -0.437 local terms energy: -52.939607 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -12.601 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: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -144.366213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.366213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.607854 (E_RNA) where: Base-Base interactions energy: -84.695 where: short stacking energy: -29.046 Base-Backbone interact. energy: -0.075 local terms energy: -65.117766 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 5.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -171.024330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.024330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.705661 (E_RNA) where: Base-Base interactions energy: -119.742 where: short stacking energy: -49.793 Base-Backbone interact. energy: -0.294 local terms energy: -51.669588 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -5.137 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -6.197 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: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -137.543741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.543741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.466725 (E_RNA) where: Base-Base interactions energy: -87.732 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.143 local terms energy: -58.562194 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 5.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -226.842345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.842345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.233511 (E_RNA) where: Base-Base interactions energy: -152.740 where: short stacking energy: -62.151 Base-Backbone interact. energy: -0.230 local terms energy: -74.264261 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -211.439735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.439735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.914121 (E_RNA) where: Base-Base interactions energy: -137.675 where: short stacking energy: -51.560 Base-Backbone interact. energy: -0.093 local terms energy: -74.490465 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -206.083260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.083260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.547467 (E_RNA) where: Base-Base interactions energy: -135.817 where: short stacking energy: -50.916 Base-Backbone interact. energy: -1.526 local terms energy: -69.205165 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -213.280771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.280771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.770531 (E_RNA) where: Base-Base interactions energy: -138.155 where: short stacking energy: -51.917 Base-Backbone interact. energy: -0.166 local terms energy: -75.575392 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.490 (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: 8 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -154.174364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.174364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.625121 (E_RNA) where: Base-Base interactions energy: -97.484 where: short stacking energy: -35.396 Base-Backbone interact. energy: -0.909 local terms energy: -62.232028 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 6.451 (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: 6 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -176.590746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.590746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.729681 (E_RNA) where: Base-Base interactions energy: -120.563 where: short stacking energy: -42.779 Base-Backbone interact. energy: 0.065 local terms energy: -57.231431 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -11.556 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -8.772 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: 1 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -122.051043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.051043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.249689 (E_RNA) where: Base-Base interactions energy: -79.522 where: short stacking energy: -31.223 Base-Backbone interact. energy: 1.477 local terms energy: -51.204535 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 7.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -124.580468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.580468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.619634 (E_RNA) where: Base-Base interactions energy: -92.791 where: short stacking energy: -30.686 Base-Backbone interact. energy: -0.290 local terms energy: -38.929695 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -8.682 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -2.112 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -215.235126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.235126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.744966 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -57.164 Base-Backbone interact. energy: 0.274 local terms energy: -78.129519 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.510 (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: 290 Temperature: 0.964286 Total energy: -223.789919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.789919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.088528 (E_RNA) where: Base-Base interactions energy: -150.588 where: short stacking energy: -62.394 Base-Backbone interact. energy: -0.331 local terms energy: -73.169881 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -14.699 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -207.318748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.318748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.427072 (E_RNA) where: Base-Base interactions energy: -144.408 where: short stacking energy: -56.565 Base-Backbone interact. energy: -0.318 local terms energy: -63.549511 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -204.150980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.150980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.540118 (E_RNA) where: Base-Base interactions energy: -137.653 where: short stacking energy: -46.795 Base-Backbone interact. energy: -1.208 local terms energy: -66.472968 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -199.549273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.549273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.756853 (E_RNA) where: Base-Base interactions energy: -139.411 where: short stacking energy: -60.366 Base-Backbone interact. energy: 2.587 local terms energy: -63.933417 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -6.111 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -153.665894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.665894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.152114 (E_RNA) where: Base-Base interactions energy: -104.737 where: short stacking energy: -30.489 Base-Backbone interact. energy: 0.770 local terms energy: -54.184761 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -140.895917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.895917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.212569 (E_RNA) where: Base-Base interactions energy: -89.183 where: short stacking energy: -37.171 Base-Backbone interact. energy: 1.870 local terms energy: -60.849720 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -108.858313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.858313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.667474 (E_RNA) where: Base-Base interactions energy: -76.372 where: short stacking energy: -30.952 Base-Backbone interact. energy: 0.963 local terms energy: -44.258634 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 10.809 (S_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: 291 Temperature: 0.900000 Total energy: -225.103785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.103785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.181465 (E_RNA) where: Base-Base interactions energy: -142.396 where: short stacking energy: -57.149 Base-Backbone interact. energy: 1.095 local terms energy: -83.936973 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -231.737058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.737058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.898838 (E_RNA) where: Base-Base interactions energy: -150.535 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.212 local terms energy: -81.226973 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -209.127405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.127405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.263012 (E_RNA) where: Base-Base interactions energy: -134.912 where: short stacking energy: -55.009 Base-Backbone interact. energy: -0.539 local terms energy: -74.812499 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -10.834 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: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -216.498164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.498164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.786933 (E_RNA) where: Base-Base interactions energy: -141.681 where: short stacking energy: -59.558 Base-Backbone interact. energy: -0.102 local terms energy: -75.004298 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -199.237398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.237398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.384672 (E_RNA) where: Base-Base interactions energy: -127.533 where: short stacking energy: -48.790 Base-Backbone interact. energy: -1.190 local terms energy: -70.661376 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -156.780850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.780850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.362894 (E_RNA) where: Base-Base interactions energy: -104.688 where: short stacking energy: -34.416 Base-Backbone interact. energy: -0.680 local terms energy: -56.525395 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -178.163825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.163825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.725907 (E_RNA) where: Base-Base interactions energy: -121.636 where: short stacking energy: -43.300 Base-Backbone interact. energy: -0.256 local terms energy: -58.834050 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -113.604514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.604514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.806256 (E_RNA) where: Base-Base interactions energy: -67.925 where: short stacking energy: -25.215 Base-Backbone interact. energy: -0.361 local terms energy: -53.435917 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -8.776 flat angles C4'-P-C4' energy: -14.363 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 7.202 (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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -238.843385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.843385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.072751 (E_RNA) where: Base-Base interactions energy: -156.725 where: short stacking energy: -67.135 Base-Backbone interact. energy: -0.316 local terms energy: -83.304398 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -223.339142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.339142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.471890 (E_RNA) where: Base-Base interactions energy: -148.638 where: short stacking energy: -60.868 Base-Backbone interact. energy: -0.356 local terms energy: -74.609390 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -224.814063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.814063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.940405 (E_RNA) where: Base-Base interactions energy: -151.405 where: short stacking energy: -67.052 Base-Backbone interact. energy: -0.321 local terms energy: -74.214339 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -195.403846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.403846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.597384 (E_RNA) where: Base-Base interactions energy: -130.568 where: short stacking energy: -52.219 Base-Backbone interact. energy: -0.361 local terms energy: -64.775769 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -15.538 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -9.537 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -190.633274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.633274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.563975 (E_RNA) where: Base-Base interactions energy: -129.542 where: short stacking energy: -41.501 Base-Backbone interact. energy: -1.518 local terms energy: -60.503703 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -169.521201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.521201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.656416 (E_RNA) where: Base-Base interactions energy: -111.091 where: short stacking energy: -38.199 Base-Backbone interact. energy: 0.282 local terms energy: -59.847499 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -5.694 tors. eta vs tors. theta energy: -9.665 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -175.654333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.654333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.622694 (E_RNA) where: Base-Base interactions energy: -119.893 where: short stacking energy: -41.668 Base-Backbone interact. energy: -0.152 local terms energy: -57.577571 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -139.958098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.958098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.410126 (E_RNA) where: Base-Base interactions energy: -96.673 where: short stacking energy: -34.624 Base-Backbone interact. energy: 1.497 local terms energy: -50.303916 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -5.955 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 5.452 (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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -233.510128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.510128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.234179 (E_RNA) where: Base-Base interactions energy: -151.467 where: short stacking energy: -64.410 Base-Backbone interact. energy: -0.353 local terms energy: -82.413693 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -222.091422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.091422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.498292 (E_RNA) where: Base-Base interactions energy: -150.478 where: short stacking energy: -61.917 Base-Backbone interact. energy: -0.147 local terms energy: -71.872822 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -12.422 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: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -216.747683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.747683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.951230 (E_RNA) where: Base-Base interactions energy: -141.587 where: short stacking energy: -57.012 Base-Backbone interact. energy: -0.118 local terms energy: -75.246362 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -177.519399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.519399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.505944 (E_RNA) where: Base-Base interactions energy: -119.941 where: short stacking energy: -42.222 Base-Backbone interact. energy: 2.628 local terms energy: -63.192919 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -10.095 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -183.729899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.729899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.030122 (E_RNA) where: Base-Base interactions energy: -131.056 where: short stacking energy: -47.260 Base-Backbone interact. energy: -0.507 local terms energy: -53.743122 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -189.700856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.700856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.209728 (E_RNA) where: Base-Base interactions energy: -121.561 where: short stacking energy: -53.316 Base-Backbone interact. energy: -0.466 local terms energy: -68.182945 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -14.824 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: 4 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -159.247466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.247466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.257386 (E_RNA) where: Base-Base interactions energy: -105.247 where: short stacking energy: -44.133 Base-Backbone interact. energy: -0.178 local terms energy: -58.832165 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -7.385 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -127.422651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.422651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.596207 (E_RNA) where: Base-Base interactions energy: -81.352 where: short stacking energy: -30.055 Base-Backbone interact. energy: 1.240 local terms energy: -54.484707 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -221.738014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.738014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.803557 (E_RNA) where: Base-Base interactions energy: -151.304 where: short stacking energy: -60.242 Base-Backbone interact. energy: -0.269 local terms energy: -71.405474 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -242.847158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.847158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.871938 (E_RNA) where: Base-Base interactions energy: -162.216 where: short stacking energy: -71.946 Base-Backbone interact. energy: -0.273 local terms energy: -80.382659 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -19.276 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: 2 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -202.104337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.104337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.926055 (E_RNA) where: Base-Base interactions energy: -125.688 where: short stacking energy: -49.382 Base-Backbone interact. energy: -0.878 local terms energy: -76.359817 where: bonds (distance) C4'-P energy: -11.068 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -13.787 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -194.253333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.253333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.388207 (E_RNA) where: Base-Base interactions energy: -133.721 where: short stacking energy: -40.753 Base-Backbone interact. energy: 1.219 local terms energy: -62.653556 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -194.859531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.859531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.852352 (E_RNA) where: Base-Base interactions energy: -125.554 where: short stacking energy: -59.059 Base-Backbone interact. energy: -0.431 local terms energy: -69.867687 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -14.936 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: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -189.181792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.181792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.808068 (E_RNA) where: Base-Base interactions energy: -125.097 where: short stacking energy: -49.354 Base-Backbone interact. energy: -0.560 local terms energy: -65.108397 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -158.556784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.556784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.159833 (E_RNA) where: Base-Base interactions energy: -98.137 where: short stacking energy: -39.445 Base-Backbone interact. energy: -0.111 local terms energy: -65.911432 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -127.770356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.770356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.690183 (E_RNA) where: Base-Base interactions energy: -83.785 where: short stacking energy: -37.613 Base-Backbone interact. energy: -0.340 local terms energy: -52.565135 where: bonds (distance) C4'-P energy: -5.408 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -226.493159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.493159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.568545 (E_RNA) where: Base-Base interactions energy: -150.733 where: short stacking energy: -60.754 Base-Backbone interact. energy: -0.326 local terms energy: -75.556212 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -12.411 Dist. restrs. and SS energy: 0.075 (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: 7 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -236.878726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.878726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.022461 (E_RNA) where: Base-Base interactions energy: -156.281 where: short stacking energy: -64.832 Base-Backbone interact. energy: -0.619 local terms energy: -80.122280 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -202.345139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.345139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.689173 (E_RNA) where: Base-Base interactions energy: -130.080 where: short stacking energy: -50.378 Base-Backbone interact. energy: -0.673 local terms energy: -71.936283 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -202.976480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.976480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.078514 (E_RNA) where: Base-Base interactions energy: -131.946 where: short stacking energy: -50.839 Base-Backbone interact. energy: -0.297 local terms energy: -71.160156 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -9.169 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -193.433243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.433243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.604581 (E_RNA) where: Base-Base interactions energy: -129.828 where: short stacking energy: -48.284 Base-Backbone interact. energy: -0.672 local terms energy: -64.103822 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -10.839 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -198.230835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.230835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.971093 (E_RNA) where: Base-Base interactions energy: -128.024 where: short stacking energy: -56.633 Base-Backbone interact. energy: -0.021 local terms energy: -70.926550 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -14.502 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -141.627058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.627058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.606917 (E_RNA) where: Base-Base interactions energy: -86.968 where: short stacking energy: -31.527 Base-Backbone interact. energy: 0.323 local terms energy: -59.962812 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 4.980 (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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -130.367276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.367276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.326745 (E_RNA) where: Base-Base interactions energy: -87.004 where: short stacking energy: -28.923 Base-Backbone interact. energy: -0.667 local terms energy: -51.655565 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -7.350 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -247.770079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.770079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.837218 (E_RNA) where: Base-Base interactions energy: -161.979 where: short stacking energy: -68.766 Base-Backbone interact. energy: 0.087 local terms energy: -86.350346 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -231.605842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.506495 (E_RNA) where: Base-Base interactions energy: -155.193 where: short stacking energy: -70.601 Base-Backbone interact. energy: -0.247 local terms energy: -77.581628 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -201.084755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.084755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.494222 (E_RNA) where: Base-Base interactions energy: -132.196 where: short stacking energy: -50.628 Base-Backbone interact. energy: -1.046 local terms energy: -68.252493 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -202.806623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.806623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.025465 (E_RNA) where: Base-Base interactions energy: -140.738 where: short stacking energy: -51.387 Base-Backbone interact. energy: -0.352 local terms energy: -62.148301 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -15.035 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -199.367634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.367634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.513816 (E_RNA) where: Base-Base interactions energy: -132.807 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.623 local terms energy: -66.083392 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -194.403541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.403541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.164787 (E_RNA) where: Base-Base interactions energy: -126.951 where: short stacking energy: -46.207 Base-Backbone interact. energy: -0.307 local terms energy: -67.906837 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -148.830943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.830943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.969586 (E_RNA) where: Base-Base interactions energy: -104.424 where: short stacking energy: -34.982 Base-Backbone interact. energy: 0.931 local terms energy: -51.476514 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -108.420179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.420179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.548828 (E_RNA) where: Base-Base interactions energy: -76.293 where: short stacking energy: -22.426 Base-Backbone interact. energy: -0.589 local terms energy: -44.666591 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 13.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -240.536817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.536817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.663170 (E_RNA) where: Base-Base interactions energy: -162.099 where: short stacking energy: -67.630 Base-Backbone interact. energy: -0.228 local terms energy: -79.846781 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -221.855566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.855566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.405163 (E_RNA) where: Base-Base interactions energy: -154.899 where: short stacking energy: -65.368 Base-Backbone interact. energy: -0.247 local terms energy: -67.768721 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -202.620196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.620196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.130773 (E_RNA) where: Base-Base interactions energy: -129.233 where: short stacking energy: -52.184 Base-Backbone interact. energy: -0.368 local terms energy: -73.529322 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -12.933 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: 5 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -196.798444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.798444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.992288 (E_RNA) where: Base-Base interactions energy: -132.105 where: short stacking energy: -54.814 Base-Backbone interact. energy: -0.225 local terms energy: -67.280483 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -216.474322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.474322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.557811 (E_RNA) where: Base-Base interactions energy: -139.898 where: short stacking energy: -56.705 Base-Backbone interact. energy: -0.383 local terms energy: -76.275857 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -158.609163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.609163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.150766 (E_RNA) where: Base-Base interactions energy: -106.939 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.475 local terms energy: -56.736500 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -12.749 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -5.929 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: 8 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -187.293835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.293835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.102422 (E_RNA) where: Base-Base interactions energy: -124.045 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.079 local terms energy: -64.978485 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -124.725566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.725566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.561955 (E_RNA) where: Base-Base interactions energy: -91.392 where: short stacking energy: -27.245 Base-Backbone interact. energy: -0.235 local terms energy: -43.956457 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.604 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -231.510982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.510982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.656632 (E_RNA) where: Base-Base interactions energy: -153.114 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.375 local terms energy: -80.099357 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -232.941118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.941118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.986247 (E_RNA) where: Base-Base interactions energy: -151.981 where: short stacking energy: -65.058 Base-Backbone interact. energy: -0.285 local terms energy: -81.341598 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.045 (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: 5 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -209.988977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.988977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.530921 (E_RNA) where: Base-Base interactions energy: -138.004 where: short stacking energy: -63.502 Base-Backbone interact. energy: -0.290 local terms energy: -74.805265 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -16.722 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -196.130546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.130546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.934700 (E_RNA) where: Base-Base interactions energy: -128.903 where: short stacking energy: -52.684 Base-Backbone interact. energy: -0.568 local terms energy: -68.463236 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -13.093 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: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -220.342201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.342201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.607462 (E_RNA) where: Base-Base interactions energy: -142.873 where: short stacking energy: -62.049 Base-Backbone interact. energy: -0.590 local terms energy: -77.145278 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -168.589259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.589259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.650581 (E_RNA) where: Base-Base interactions energy: -117.574 where: short stacking energy: -40.373 Base-Backbone interact. energy: -1.127 local terms energy: -53.949941 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -4.153 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -192.594047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.594047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.189192 (E_RNA) where: Base-Base interactions energy: -131.457 where: short stacking energy: -53.602 Base-Backbone interact. energy: 2.597 local terms energy: -65.807439 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -131.677335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.677335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.073300 (E_RNA) where: Base-Base interactions energy: -89.553 where: short stacking energy: -35.958 Base-Backbone interact. energy: -0.064 local terms energy: -50.838264 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -2.339 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -226.811644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.811644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.425502 (E_RNA) where: Base-Base interactions energy: -156.024 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.323 local terms energy: -71.287664 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -233.555491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.555491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.903787 (E_RNA) where: Base-Base interactions energy: -157.470 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.394 local terms energy: -76.145418 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -13.126 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -211.031190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.031190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.401457 (E_RNA) where: Base-Base interactions energy: -143.166 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.470 local terms energy: -67.765994 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -12.088 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: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -214.812523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.812523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.927375 (E_RNA) where: Base-Base interactions energy: -141.352 where: short stacking energy: -55.279 Base-Backbone interact. energy: -0.561 local terms energy: -73.014564 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -176.813583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.813583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.198457 (E_RNA) where: Base-Base interactions energy: -127.646 where: short stacking energy: -44.657 Base-Backbone interact. energy: 2.725 local terms energy: -53.018255 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -192.479835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.479835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.282656 (E_RNA) where: Base-Base interactions energy: -129.083 where: short stacking energy: -49.213 Base-Backbone interact. energy: -0.676 local terms energy: -63.523528 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -12.437 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -167.810874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.810874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.481326 (E_RNA) where: Base-Base interactions energy: -118.004 where: short stacking energy: -43.815 Base-Backbone interact. energy: -0.001 local terms energy: -56.476333 where: bonds (distance) C4'-P energy: -8.608 bonds (distance) P-C4' energy: -12.276 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 6.670 (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: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -124.561720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.561720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.572416 (E_RNA) where: Base-Base interactions energy: -87.184 where: short stacking energy: -37.656 Base-Backbone interact. energy: 0.751 local terms energy: -46.782229 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -225.685651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.685651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.361877 (E_RNA) where: Base-Base interactions energy: -151.820 where: short stacking energy: -66.915 Base-Backbone interact. energy: -0.615 local terms energy: -73.927518 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -217.512544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.512544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.608490 (E_RNA) where: Base-Base interactions energy: -150.627 where: short stacking energy: -62.789 Base-Backbone interact. energy: 0.016 local terms energy: -67.008445 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -229.425052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.425052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.896559 (E_RNA) where: Base-Base interactions energy: -147.079 where: short stacking energy: -63.351 Base-Backbone interact. energy: -0.372 local terms energy: -82.445560 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -18.151 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: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -206.321345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.321345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.458207 (E_RNA) where: Base-Base interactions energy: -138.775 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.461 local terms energy: -67.222901 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -12.529 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -15.016 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -199.855835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.855835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.296171 (E_RNA) where: Base-Base interactions energy: -132.628 where: short stacking energy: -53.722 Base-Backbone interact. energy: -0.169 local terms energy: -67.773507 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -11.976 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -182.462417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.462417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.012594 (E_RNA) where: Base-Base interactions energy: -123.462 where: short stacking energy: -40.675 Base-Backbone interact. energy: -0.731 local terms energy: -58.819862 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -10.488 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -8.718 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -142.046847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.046847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.260577 (E_RNA) where: Base-Base interactions energy: -88.146 where: short stacking energy: -40.010 Base-Backbone interact. energy: -1.119 local terms energy: -58.994889 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 6.214 (S_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: 300 Temperature: 1.350000 Total energy: -103.630227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.630227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.245434 (E_RNA) where: Base-Base interactions energy: -71.149 where: short stacking energy: -33.172 Base-Backbone interact. energy: -0.306 local terms energy: -43.723847 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -3.121 Dist. restrs. and SS energy: 10.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -233.524672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.524672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.598849 (E_RNA) where: Base-Base interactions energy: -153.380 where: short stacking energy: -61.258 Base-Backbone interact. energy: -0.625 local terms energy: -79.594066 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -226.837044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.837044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.040959 (E_RNA) where: Base-Base interactions energy: -149.263 where: short stacking energy: -63.477 Base-Backbone interact. energy: -0.501 local terms energy: -77.349482 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.204 (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: 6 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -219.653410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.653410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.353695 (E_RNA) where: Base-Base interactions energy: -154.054 where: short stacking energy: -67.721 Base-Backbone interact. energy: -0.381 local terms energy: -66.343535 where: bonds (distance) C4'-P energy: -9.880 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -12.855 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -198.219981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.219981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.718488 (E_RNA) where: Base-Base interactions energy: -128.409 where: short stacking energy: -47.767 Base-Backbone interact. energy: -0.517 local terms energy: -69.792601 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -186.247052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.247052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.780392 (E_RNA) where: Base-Base interactions energy: -125.501 where: short stacking energy: -47.448 Base-Backbone interact. energy: -0.123 local terms energy: -64.373069 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -11.726 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -13.089 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -168.586242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.586242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.706195 (E_RNA) where: Base-Base interactions energy: -113.081 where: short stacking energy: -37.560 Base-Backbone interact. energy: -0.923 local terms energy: -56.702472 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -2.500 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -144.240933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.240933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.634177 (E_RNA) where: Base-Base interactions energy: -95.342 where: short stacking energy: -36.703 Base-Backbone interact. energy: -0.412 local terms energy: -55.880553 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -2.096 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -103.852601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.852601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.873396 (E_RNA) where: Base-Base interactions energy: -63.991 where: short stacking energy: -19.493 Base-Backbone interact. energy: 0.372 local terms energy: -45.297030 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: 4.020 Dist. restrs. and SS energy: 5.021 (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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -224.187931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.187931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.414229 (E_RNA) where: Base-Base interactions energy: -142.004 where: short stacking energy: -59.995 Base-Backbone interact. energy: 1.378 local terms energy: -83.859625 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -229.808924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.808924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.596247 (E_RNA) where: Base-Base interactions energy: -152.704 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.818 local terms energy: -77.074430 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -219.402076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.402076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.738860 (E_RNA) where: Base-Base interactions energy: -145.772 where: short stacking energy: -62.092 Base-Backbone interact. energy: -0.157 local terms energy: -74.855050 where: bonds (distance) C4'-P energy: -10.875 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -16.976 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -194.199634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.199634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.413104 (E_RNA) where: Base-Base interactions energy: -126.278 where: short stacking energy: -42.172 Base-Backbone interact. energy: -0.674 local terms energy: -67.460387 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -9.911 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: 2 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -179.109246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.109246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.575734 (E_RNA) where: Base-Base interactions energy: -122.035 where: short stacking energy: -46.544 Base-Backbone interact. energy: -1.235 local terms energy: -57.305462 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -8.435 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -175.510346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.510346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.053606 (E_RNA) where: Base-Base interactions energy: -116.073 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.311 local terms energy: -62.101438 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -154.680118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.680118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.073846 (E_RNA) where: Base-Base interactions energy: -103.191 where: short stacking energy: -40.245 Base-Backbone interact. energy: -0.005 local terms energy: -55.877755 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -110.812488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.812488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.052136 (E_RNA) where: Base-Base interactions energy: -78.642 where: short stacking energy: -24.853 Base-Backbone interact. energy: 4.163 local terms energy: -45.572995 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 9.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -234.505522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.505522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.594708 (E_RNA) where: Base-Base interactions energy: -150.710 where: short stacking energy: -61.805 Base-Backbone interact. energy: -0.478 local terms energy: -83.406139 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -222.971353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.971353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.087019 (E_RNA) where: Base-Base interactions energy: -149.395 where: short stacking energy: -64.432 Base-Backbone interact. energy: -0.412 local terms energy: -73.279990 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -218.828319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.828319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.285964 (E_RNA) where: Base-Base interactions energy: -143.990 where: short stacking energy: -59.355 Base-Backbone interact. energy: -0.217 local terms energy: -76.025334 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -15.942 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -194.746109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.746109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.992894 (E_RNA) where: Base-Base interactions energy: -127.720 where: short stacking energy: -52.477 Base-Backbone interact. energy: 0.837 local terms energy: -70.109547 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -196.839765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.839765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.368811 (E_RNA) where: Base-Base interactions energy: -129.535 where: short stacking energy: -44.828 Base-Backbone interact. energy: 0.744 local terms energy: -68.578093 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -10.363 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -168.611385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.611385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.180167 (E_RNA) where: Base-Base interactions energy: -106.051 where: short stacking energy: -37.314 Base-Backbone interact. energy: -0.104 local terms energy: -67.067822 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -184.360529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.360529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.858968 (E_RNA) where: Base-Base interactions energy: -121.737 where: short stacking energy: -41.249 Base-Backbone interact. energy: -0.303 local terms energy: -66.158929 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -114.640936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.640936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.519402 (E_RNA) where: Base-Base interactions energy: -66.784 where: short stacking energy: -33.759 Base-Backbone interact. energy: 1.935 local terms energy: -62.670589 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -8.013 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -239.590837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.590837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.978277 (E_RNA) where: Base-Base interactions energy: -153.246 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.396 local terms energy: -87.375922 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -226.630929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.630929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229871 (E_RNA) where: Base-Base interactions energy: -153.286 where: short stacking energy: -66.937 Base-Backbone interact. energy: -0.284 local terms energy: -73.659582 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -211.529496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.529496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.804436 (E_RNA) where: Base-Base interactions energy: -141.691 where: short stacking energy: -54.870 Base-Backbone interact. energy: -0.491 local terms energy: -70.603204 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -13.890 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -192.436908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.436908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.658295 (E_RNA) where: Base-Base interactions energy: -126.090 where: short stacking energy: -49.255 Base-Backbone interact. energy: -0.093 local terms energy: -66.620684 where: bonds (distance) C4'-P energy: -8.206 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -12.335 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -200.743558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.743558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.092638 (E_RNA) where: Base-Base interactions energy: -147.500 where: short stacking energy: -61.313 Base-Backbone interact. energy: 0.041 local terms energy: -53.633499 where: bonds (distance) C4'-P energy: -8.318 bonds (distance) P-C4' energy: -10.985 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -158.162207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.162207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.518883 (E_RNA) where: Base-Base interactions energy: -93.726 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.896 local terms energy: -67.403781 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 3.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -157.149378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.149378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.301319 (E_RNA) where: Base-Base interactions energy: -101.146 where: short stacking energy: -35.599 Base-Backbone interact. energy: -0.429 local terms energy: -57.322173 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -91.900918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.900918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.178957 (E_RNA) where: Base-Base interactions energy: -52.445 where: short stacking energy: -18.712 Base-Backbone interact. energy: 0.858 local terms energy: -46.591431 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -1.015 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -236.135216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.135216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.409561 (E_RNA) where: Base-Base interactions energy: -154.430 where: short stacking energy: -68.946 Base-Backbone interact. energy: -0.650 local terms energy: -81.330402 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -18.067 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: 6 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -226.482400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.482400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.229669 (E_RNA) where: Base-Base interactions energy: -151.105 where: short stacking energy: -63.112 Base-Backbone interact. energy: 2.313 local terms energy: -78.437544 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -16.047 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -217.842667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.842667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.856125 (E_RNA) where: Base-Base interactions energy: -142.734 where: short stacking energy: -52.866 Base-Backbone interact. energy: -0.302 local terms energy: -74.820330 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -210.457134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.457134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474449 (E_RNA) where: Base-Base interactions energy: -134.002 where: short stacking energy: -51.086 Base-Backbone interact. energy: -0.382 local terms energy: -77.090569 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -16.149 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -197.740300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.740300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.262783 (E_RNA) where: Base-Base interactions energy: -127.276 where: short stacking energy: -38.740 Base-Backbone interact. energy: -0.715 local terms energy: -70.271545 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -12.411 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: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -193.712656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.712656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.324881 (E_RNA) where: Base-Base interactions energy: -136.640 where: short stacking energy: -52.185 Base-Backbone interact. energy: -0.312 local terms energy: -59.795765 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -154.246818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.246818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.683706 (E_RNA) where: Base-Base interactions energy: -97.036 where: short stacking energy: -29.619 Base-Backbone interact. energy: -0.235 local terms energy: -61.412819 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -87.418789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.418789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.461840 (E_RNA) where: Base-Base interactions energy: -62.388 where: short stacking energy: -10.959 Base-Backbone interact. energy: -0.187 local terms energy: -36.886796 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -8.713 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -233.059816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.645358 (E_RNA) where: Base-Base interactions energy: -154.529 where: short stacking energy: -69.826 Base-Backbone interact. energy: 1.725 local terms energy: -80.841321 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -233.477849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.477849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.566746 (E_RNA) where: Base-Base interactions energy: -157.381 where: short stacking energy: -71.072 Base-Backbone interact. energy: -0.289 local terms energy: -76.988856 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -221.630674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.630674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.824734 (E_RNA) where: Base-Base interactions energy: -149.925 where: short stacking energy: -63.534 Base-Backbone interact. energy: -0.734 local terms energy: -71.164898 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -207.923658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.923658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.270872 (E_RNA) where: Base-Base interactions energy: -135.359 where: short stacking energy: -53.675 Base-Backbone interact. energy: -0.549 local terms energy: -72.362383 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -15.708 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -187.531470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.531470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.830289 (E_RNA) where: Base-Base interactions energy: -120.196 where: short stacking energy: -40.417 Base-Backbone interact. energy: -0.650 local terms energy: -66.983926 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -180.988951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.988951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.725763 (E_RNA) where: Base-Base interactions energy: -123.983 where: short stacking energy: -49.782 Base-Backbone interact. energy: -0.397 local terms energy: -59.037716 where: bonds (distance) C4'-P energy: -11.286 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -10.431 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -111.262878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.354437 (E_RNA) where: Base-Base interactions energy: -77.783 where: short stacking energy: -25.504 Base-Backbone interact. energy: -0.566 local terms energy: -42.005524 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 9.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -153.138614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.138614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.935076 (E_RNA) where: Base-Base interactions energy: -97.713 where: short stacking energy: -43.783 Base-Backbone interact. energy: -0.533 local terms energy: -59.689412 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -221.239666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.070453 (E_RNA) where: Base-Base interactions energy: -150.297 where: short stacking energy: -61.681 Base-Backbone interact. energy: -0.214 local terms energy: -71.559548 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -15.362 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: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -222.419205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.419205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.674316 (E_RNA) where: Base-Base interactions energy: -148.761 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.202 local terms energy: -73.931962 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -221.012670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.012670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.092756 (E_RNA) where: Base-Base interactions energy: -141.048 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.552 local terms energy: -80.811746 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -211.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.240301 (E_RNA) where: Base-Base interactions energy: -133.540 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.552 local terms energy: -78.148712 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -12.030 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: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -180.106984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.106984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.796671 (E_RNA) where: Base-Base interactions energy: -117.711 where: short stacking energy: -39.126 Base-Backbone interact. energy: -0.657 local terms energy: -63.568365 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -180.238922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.238922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.250287 (E_RNA) where: Base-Base interactions energy: -121.900 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.663 local terms energy: -60.187080 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -115.269046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.269046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.615987 (E_RNA) where: Base-Base interactions energy: -74.960 where: short stacking energy: -21.186 Base-Backbone interact. energy: -0.204 local terms energy: -48.451933 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 8.347 (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: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -150.764205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.764205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.867724 (E_RNA) where: Base-Base interactions energy: -107.118 where: short stacking energy: -37.541 Base-Backbone interact. energy: -0.326 local terms energy: -46.423661 where: bonds (distance) C4'-P energy: -4.441 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -5.929 tors. eta vs tors. theta energy: -6.196 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -237.608101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.608101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.674821 (E_RNA) where: Base-Base interactions energy: -151.789 where: short stacking energy: -63.970 Base-Backbone interact. energy: -0.406 local terms energy: -85.623892 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -204.052298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.052298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.401990 (E_RNA) where: Base-Base interactions energy: -145.097 where: short stacking energy: -56.285 Base-Backbone interact. energy: -0.323 local terms energy: -59.937470 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -3.141 tors. eta vs tors. theta energy: -10.598 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -214.474176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.474176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020115 (E_RNA) where: Base-Base interactions energy: -142.473 where: short stacking energy: -49.459 Base-Backbone interact. energy: -0.931 local terms energy: -71.616234 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -211.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.024431 (E_RNA) where: Base-Base interactions energy: -143.775 where: short stacking energy: -57.822 Base-Backbone interact. energy: -0.413 local terms energy: -67.835799 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -194.144370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.144370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.921145 (E_RNA) where: Base-Base interactions energy: -132.067 where: short stacking energy: -54.162 Base-Backbone interact. energy: -0.336 local terms energy: -62.518908 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -13.075 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -168.601651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.601651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.700557 (E_RNA) where: Base-Base interactions energy: -113.764 where: short stacking energy: -46.276 Base-Backbone interact. energy: -0.064 local terms energy: -56.467660 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -149.323686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.323686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.924267 (E_RNA) where: Base-Base interactions energy: -97.034 where: short stacking energy: -30.429 Base-Backbone interact. energy: -0.333 local terms energy: -54.556955 where: bonds (distance) C4'-P energy: -7.238 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -13.190 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -120.805897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.805897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.500473 (E_RNA) where: Base-Base interactions energy: -76.022 where: short stacking energy: -17.685 Base-Backbone interact. energy: -0.147 local terms energy: -50.819897 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -2.072 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -248.662925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.662925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.829930 (E_RNA) where: Base-Base interactions energy: -165.040 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.457 local terms energy: -83.543776 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.167 (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: 5 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -219.568104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.568104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.706226 (E_RNA) where: Base-Base interactions energy: -139.507 where: short stacking energy: -52.943 Base-Backbone interact. energy: -0.678 local terms energy: -79.521109 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -209.794667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.794667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.331510 (E_RNA) where: Base-Base interactions energy: -150.490 where: short stacking energy: -63.484 Base-Backbone interact. energy: -0.135 local terms energy: -59.706849 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -11.300 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -203.416404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.416404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.896461 (E_RNA) where: Base-Base interactions energy: -130.338 where: short stacking energy: -49.844 Base-Backbone interact. energy: -0.611 local terms energy: -73.791882 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -199.311711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.311711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.832719 (E_RNA) where: Base-Base interactions energy: -132.547 where: short stacking energy: -54.985 Base-Backbone interact. energy: -0.519 local terms energy: -66.767203 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -166.187884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.187884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.625898 (E_RNA) where: Base-Base interactions energy: -109.075 where: short stacking energy: -35.657 Base-Backbone interact. energy: -0.210 local terms energy: -60.340742 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -171.289697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.289697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.951304 (E_RNA) where: Base-Base interactions energy: -115.908 where: short stacking energy: -44.688 Base-Backbone interact. energy: -0.393 local terms energy: -57.474824 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -10.020 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -66.534854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.534854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.508987 (E_RNA) where: Base-Base interactions energy: -28.691 where: short stacking energy: -6.905 Base-Backbone interact. energy: -0.284 local terms energy: -52.534571 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 14.974 (S_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: 310 Temperature: 0.900000 Total energy: -217.353210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.353210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.690589 (E_RNA) where: Base-Base interactions energy: -139.626 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.603 local terms energy: -77.461713 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -15.593 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: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -232.959119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.959119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.052012 (E_RNA) where: Base-Base interactions energy: -154.605 where: short stacking energy: -65.706 Base-Backbone interact. energy: -0.487 local terms energy: -78.098738 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.093 (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: 6 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -216.313370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.313370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.640791 (E_RNA) where: Base-Base interactions energy: -141.681 where: short stacking energy: -53.528 Base-Backbone interact. energy: -0.176 local terms energy: -74.783677 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -10.835 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: 8 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -188.198341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.198341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.493031 (E_RNA) where: Base-Base interactions energy: -131.720 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.176 local terms energy: -56.596954 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -216.076208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.076208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.535351 (E_RNA) where: Base-Base interactions energy: -137.443 where: short stacking energy: -50.900 Base-Backbone interact. energy: 0.389 local terms energy: -79.480866 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -149.104534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.104534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.180939 (E_RNA) where: Base-Base interactions energy: -101.025 where: short stacking energy: -41.065 Base-Backbone interact. energy: -0.259 local terms energy: -51.896244 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -6.442 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -158.066956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.066956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.252668 (E_RNA) where: Base-Base interactions energy: -106.907 where: short stacking energy: -35.608 Base-Backbone interact. energy: -0.580 local terms energy: -55.722935 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -9.998 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -74.704223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.704223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.023124 (E_RNA) where: Base-Base interactions energy: -42.578 where: short stacking energy: -9.363 Base-Backbone interact. energy: -0.702 local terms energy: -44.898640 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -5.564 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 13.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -211.634067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.634067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.060443 (E_RNA) where: Base-Base interactions energy: -139.042 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.767 local terms energy: -72.251121 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -229.915324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.915324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.511070 (E_RNA) where: Base-Base interactions energy: -154.306 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.473 local terms energy: -75.731677 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -210.928727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.928727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.204424 (E_RNA) where: Base-Base interactions energy: -152.431 where: short stacking energy: -59.345 Base-Backbone interact. energy: -0.283 local terms energy: -58.491107 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -8.360 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -11.941 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: 8 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -198.537792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.537792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.121500 (E_RNA) where: Base-Base interactions energy: -126.340 where: short stacking energy: -54.416 Base-Backbone interact. energy: -0.392 local terms energy: -72.389539 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -13.410 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -216.409362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.409362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.761972 (E_RNA) where: Base-Base interactions energy: -140.385 where: short stacking energy: -59.263 Base-Backbone interact. energy: -0.554 local terms energy: -75.823442 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -19.336 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: 2 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -180.776107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.776107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.989900 (E_RNA) where: Base-Base interactions energy: -119.843 where: short stacking energy: -44.234 Base-Backbone interact. energy: -0.530 local terms energy: -62.067548 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -167.938493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.938493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.062390 (E_RNA) where: Base-Base interactions energy: -105.433 where: short stacking energy: -41.541 Base-Backbone interact. energy: -1.832 local terms energy: -63.797147 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -87.267680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.267680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.182442 (E_RNA) where: Base-Base interactions energy: -48.912 where: short stacking energy: -20.039 Base-Backbone interact. energy: -0.672 local terms energy: -50.821714 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -9.219 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -234.487042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.487042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.613631 (E_RNA) where: Base-Base interactions energy: -158.906 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.348 local terms energy: -76.983359 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -216.992568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.992568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.287794 (E_RNA) where: Base-Base interactions energy: -139.457 where: short stacking energy: -57.301 Base-Backbone interact. energy: -0.691 local terms energy: -77.139854 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -204.882962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.882962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.115181 (E_RNA) where: Base-Base interactions energy: -132.509 where: short stacking energy: -52.825 Base-Backbone interact. energy: -0.254 local terms energy: -72.352041 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -13.231 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: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -218.430169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.430169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.563922 (E_RNA) where: Base-Base interactions energy: -148.556 where: short stacking energy: -61.918 Base-Backbone interact. energy: -0.125 local terms energy: -70.570204 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -11.617 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -211.168508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.168508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.265907 (E_RNA) where: Base-Base interactions energy: -139.446 where: short stacking energy: -58.578 Base-Backbone interact. energy: 0.156 local terms energy: -71.975775 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -11.557 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: 2 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -172.645009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.645009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.442808 (E_RNA) where: Base-Base interactions energy: -119.533 where: short stacking energy: -49.499 Base-Backbone interact. energy: 0.365 local terms energy: -55.611363 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -159.435665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.435665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.160807 (E_RNA) where: Base-Base interactions energy: -110.825 where: short stacking energy: -36.173 Base-Backbone interact. energy: 0.178 local terms energy: -56.513890 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -12.135 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -88.551286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.551286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.432026 (E_RNA) where: Base-Base interactions energy: -48.159 where: short stacking energy: -10.118 Base-Backbone interact. energy: -0.294 local terms energy: -52.979898 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 12.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -228.955165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.955165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.069970 (E_RNA) where: Base-Base interactions energy: -149.805 where: short stacking energy: -62.525 Base-Backbone interact. energy: 0.327 local terms energy: -80.111903 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -202.800565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.800565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.957789 (E_RNA) where: Base-Base interactions energy: -134.598 where: short stacking energy: -51.518 Base-Backbone interact. energy: -0.545 local terms energy: -67.814159 where: bonds (distance) C4'-P energy: -9.681 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -211.323798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.323798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.779223 (E_RNA) where: Base-Base interactions energy: -134.579 where: short stacking energy: -53.649 Base-Backbone interact. energy: -0.741 local terms energy: -76.458633 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -204.912410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.912410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.684977 (E_RNA) where: Base-Base interactions energy: -135.916 where: short stacking energy: -55.044 Base-Backbone interact. energy: -0.298 local terms energy: -69.838940 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.773 (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: 6 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -188.840182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.840182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.927838 (E_RNA) where: Base-Base interactions energy: -122.431 where: short stacking energy: -56.205 Base-Backbone interact. energy: -0.812 local terms energy: -66.684388 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -12.224 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -149.050087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.050087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.207308 (E_RNA) where: Base-Base interactions energy: -95.655 where: short stacking energy: -39.671 Base-Backbone interact. energy: -0.116 local terms energy: -62.436611 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -12.258 flat angles C4'-P-C4' energy: -10.846 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -171.898737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.898737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.922902 (E_RNA) where: Base-Base interactions energy: -113.118 where: short stacking energy: -44.498 Base-Backbone interact. energy: -0.619 local terms energy: -59.185394 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -9.671 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -7.538 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: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -93.612289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.612289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.655166 (E_RNA) where: Base-Base interactions energy: -57.050 where: short stacking energy: -19.444 Base-Backbone interact. energy: 2.959 local terms energy: -53.890988 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -226.967547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.967547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.255105 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -65.354 Base-Backbone interact. energy: -0.340 local terms energy: -75.814630 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -15.359 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: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -207.694794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.694794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.735752 (E_RNA) where: Base-Base interactions energy: -135.944 where: short stacking energy: -54.457 Base-Backbone interact. energy: -0.250 local terms energy: -71.541489 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -12.979 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -14.692 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -212.944807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.944807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.449860 (E_RNA) where: Base-Base interactions energy: -133.244 where: short stacking energy: -52.844 Base-Backbone interact. energy: -0.050 local terms energy: -80.993644 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -213.115478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.115478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.315685 (E_RNA) where: Base-Base interactions energy: -132.242 where: short stacking energy: -47.736 Base-Backbone interact. energy: -0.822 local terms energy: -80.251431 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -207.542986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.542986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.438639 (E_RNA) where: Base-Base interactions energy: -143.352 where: short stacking energy: -52.181 Base-Backbone interact. energy: -0.642 local terms energy: -64.445185 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -8.342 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -15.103 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: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -177.442667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.442667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.773736 (E_RNA) where: Base-Base interactions energy: -113.970 where: short stacking energy: -44.009 Base-Backbone interact. energy: -0.167 local terms energy: -69.841836 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -175.589084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.589084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.166748 (E_RNA) where: Base-Base interactions energy: -116.079 where: short stacking energy: -39.190 Base-Backbone interact. energy: 0.376 local terms energy: -61.819510 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -94.501442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.501442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.023304 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -23.269 Base-Backbone interact. energy: -0.233 local terms energy: -48.551714 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -9.950 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -7.132 Dist. restrs. and SS energy: 14.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -232.437327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.437327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.477168 (E_RNA) where: Base-Base interactions energy: -154.454 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.343 local terms energy: -77.862271 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -17.466 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -210.475353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.475353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.649179 (E_RNA) where: Base-Base interactions energy: -132.598 where: short stacking energy: -49.287 Base-Backbone interact. energy: -0.482 local terms energy: -77.819234 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -206.138538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.138538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.506228 (E_RNA) where: Base-Base interactions energy: -140.280 where: short stacking energy: -56.274 Base-Backbone interact. energy: -0.156 local terms energy: -69.629055 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.558 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -206.301893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.301893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.514586 (E_RNA) where: Base-Base interactions energy: -138.190 where: short stacking energy: -56.743 Base-Backbone interact. energy: -0.456 local terms energy: -70.868385 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -11.590 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 3.213 (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: 315 Temperature: 1.157143 Total energy: -195.802890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.802890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.997527 (E_RNA) where: Base-Base interactions energy: -133.560 where: short stacking energy: -42.723 Base-Backbone interact. energy: -1.155 local terms energy: -61.283025 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -160.750128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.750128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.218677 (E_RNA) where: Base-Base interactions energy: -107.040 where: short stacking energy: -39.016 Base-Backbone interact. energy: -0.429 local terms energy: -61.749807 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -14.040 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -146.549906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.549906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.022161 (E_RNA) where: Base-Base interactions energy: -101.114 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.257 local terms energy: -46.651194 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -3.721 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: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -114.071484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.071484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.777259 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -34.032 Base-Backbone interact. energy: 1.535 local terms energy: -66.714705 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -10.784 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 16.706 (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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -241.511588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.511588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.583232 (E_RNA) where: Base-Base interactions energy: -156.686 where: short stacking energy: -63.862 Base-Backbone interact. energy: -0.290 local terms energy: -84.620071 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -19.118 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -230.278439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.278439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.320401 (E_RNA) where: Base-Base interactions energy: -151.201 where: short stacking energy: -62.568 Base-Backbone interact. energy: -0.106 local terms energy: -79.013608 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -221.375852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.375852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.505733 (E_RNA) where: Base-Base interactions energy: -149.576 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.650 local terms energy: -73.279930 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 2.130 (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: 316 Temperature: 1.092857 Total energy: -203.724590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.724590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.883531 (E_RNA) where: Base-Base interactions energy: -134.487 where: short stacking energy: -53.703 Base-Backbone interact. energy: -0.233 local terms energy: -70.163992 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -187.329637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.329637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.987178 (E_RNA) where: Base-Base interactions energy: -125.277 where: short stacking energy: -36.964 Base-Backbone interact. energy: 0.582 local terms energy: -63.291803 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -11.192 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -152.833865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.833865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.235421 (E_RNA) where: Base-Base interactions energy: -99.366 where: short stacking energy: -29.610 Base-Backbone interact. energy: -0.916 local terms energy: -55.593170 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -10.245 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -168.592512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.592512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.627290 (E_RNA) where: Base-Base interactions energy: -111.385 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.054 local terms energy: -59.229983 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -8.577 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -116.212537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.212537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.342935 (E_RNA) where: Base-Base interactions energy: -77.967 where: short stacking energy: -43.087 Base-Backbone interact. energy: -0.293 local terms energy: -49.573235 where: bonds (distance) C4'-P energy: -6.656 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -11.041 Dist. restrs. and SS energy: 11.130 (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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -225.070226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.070226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.762739 (E_RNA) where: Base-Base interactions energy: -146.466 where: short stacking energy: -57.490 Base-Backbone interact. energy: -0.313 local terms energy: -78.984032 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -16.044 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -239.866019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.866019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.652220 (E_RNA) where: Base-Base interactions energy: -157.969 where: short stacking energy: -69.376 Base-Backbone interact. energy: -0.436 local terms energy: -82.247607 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -17.032 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: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -221.723623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.723623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.814956 (E_RNA) where: Base-Base interactions energy: -148.944 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.346 local terms energy: -72.524852 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -13.981 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -203.438064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.438064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.469696 (E_RNA) where: Base-Base interactions energy: -137.148 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.304 local terms energy: -69.713972 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -192.782987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.782987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.389583 (E_RNA) where: Base-Base interactions energy: -122.769 where: short stacking energy: -49.224 Base-Backbone interact. energy: -0.380 local terms energy: -71.240078 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 1.607 (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: 1 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -162.980019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.980019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.800230 (E_RNA) where: Base-Base interactions energy: -109.759 where: short stacking energy: -38.510 Base-Backbone interact. energy: -0.192 local terms energy: -58.050990 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -10.065 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -155.259894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.259894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.466428 (E_RNA) where: Base-Base interactions energy: -95.292 where: short stacking energy: -35.498 Base-Backbone interact. energy: 0.530 local terms energy: -61.703966 where: bonds (distance) C4'-P energy: -9.041 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -7.958 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: 317 Temperature: 1.350000 Total energy: -122.701807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.701807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.338170 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -19.627 Base-Backbone interact. energy: -0.444 local terms energy: -53.903591 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -240.899733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.899733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.187534 (E_RNA) where: Base-Base interactions energy: -157.393 where: short stacking energy: -70.136 Base-Backbone interact. energy: -0.815 local terms energy: -83.979536 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -219.894598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.894598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.977673 (E_RNA) where: Base-Base interactions energy: -139.153 where: short stacking energy: -61.183 Base-Backbone interact. energy: -0.410 local terms energy: -80.415363 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -221.087076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.087076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.210121 (E_RNA) where: Base-Base interactions energy: -140.799 where: short stacking energy: -60.137 Base-Backbone interact. energy: -1.228 local terms energy: -79.613989 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -14.412 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -201.007907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.007907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.723795 (E_RNA) where: Base-Base interactions energy: -136.518 where: short stacking energy: -60.355 Base-Backbone interact. energy: 1.592 local terms energy: -68.005269 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -15.697 Dist. restrs. and SS energy: 1.716 (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: 5 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -190.800842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.800842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.187841 (E_RNA) where: Base-Base interactions energy: -129.574 where: short stacking energy: -47.951 Base-Backbone interact. energy: -0.697 local terms energy: -60.917350 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -12.930 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: 1 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -152.617440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.617440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.736316 (E_RNA) where: Base-Base interactions energy: -101.330 where: short stacking energy: -29.434 Base-Backbone interact. energy: -0.079 local terms energy: -54.327447 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -9.193 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -174.980644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.980644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.479782 (E_RNA) where: Base-Base interactions energy: -109.271 where: short stacking energy: -41.369 Base-Backbone interact. energy: 1.554 local terms energy: -67.763233 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -11.393 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -114.393794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.393794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.727590 (E_RNA) where: Base-Base interactions energy: -76.859 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.362 local terms energy: -45.506029 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -231.165713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.165713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.485304 (E_RNA) where: Base-Base interactions energy: -149.058 where: short stacking energy: -60.302 Base-Backbone interact. energy: -0.425 local terms energy: -84.002365 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -18.839 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -219.503008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.503008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.668240 (E_RNA) where: Base-Base interactions energy: -144.025 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.564 local terms energy: -76.206529 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -207.484081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.484081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.962237 (E_RNA) where: Base-Base interactions energy: -135.195 where: short stacking energy: -56.164 Base-Backbone interact. energy: -0.119 local terms energy: -74.025034 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -8.765 tors. eta vs tors. theta energy: -15.970 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -202.076370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.076370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.457900 (E_RNA) where: Base-Base interactions energy: -131.177 where: short stacking energy: -51.041 Base-Backbone interact. energy: -0.496 local terms energy: -70.784519 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -14.273 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -194.948289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.948289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.796809 (E_RNA) where: Base-Base interactions energy: -135.878 where: short stacking energy: -50.364 Base-Backbone interact. energy: 0.032 local terms energy: -59.951245 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -10.771 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -150.171272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.171272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.590341 (E_RNA) where: Base-Base interactions energy: -96.381 where: short stacking energy: -32.559 Base-Backbone interact. energy: 1.707 local terms energy: -56.916251 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 1.419 (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: 1 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -163.822578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.822578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.282131 (E_RNA) where: Base-Base interactions energy: -113.626 where: short stacking energy: -49.655 Base-Backbone interact. energy: -0.034 local terms energy: -54.820498 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -9.036 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -109.539397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.539397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.608100 (E_RNA) where: Base-Base interactions energy: -60.705 where: short stacking energy: -19.472 Base-Backbone interact. energy: -0.066 local terms energy: -59.033617 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -218.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.743099 (E_RNA) where: Base-Base interactions energy: -137.749 where: short stacking energy: -50.976 Base-Backbone interact. energy: -0.840 local terms energy: -80.315929 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.100 (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: 6 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -230.089619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.089619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.336349 (E_RNA) where: Base-Base interactions energy: -161.283 where: short stacking energy: -68.752 Base-Backbone interact. energy: -0.267 local terms energy: -69.786508 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -221.001459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.001459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.085841 (E_RNA) where: Base-Base interactions energy: -139.809 where: short stacking energy: -62.793 Base-Backbone interact. energy: -0.159 local terms energy: -81.939533 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -195.731361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.731361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.788147 (E_RNA) where: Base-Base interactions energy: -125.846 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.446 local terms energy: -69.495507 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -13.342 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -196.957851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.957851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.656261 (E_RNA) where: Base-Base interactions energy: -131.884 where: short stacking energy: -47.375 Base-Backbone interact. energy: -0.117 local terms energy: -65.811616 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -173.810604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.810604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.464001 (E_RNA) where: Base-Base interactions energy: -120.609 where: short stacking energy: -45.969 Base-Backbone interact. energy: -0.408 local terms energy: -53.447626 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -9.689 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -161.106377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.106377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.088615 (E_RNA) where: Base-Base interactions energy: -110.271 where: short stacking energy: -38.774 Base-Backbone interact. energy: -0.528 local terms energy: -52.593404 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -8.628 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -94.827522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.827522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.982662 (E_RNA) where: Base-Base interactions energy: -63.654 where: short stacking energy: -28.691 Base-Backbone interact. energy: -0.382 local terms energy: -39.902391 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -2.416 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -222.133795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.133795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.306168 (E_RNA) where: Base-Base interactions energy: -149.833 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.301 local terms energy: -72.811292 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -228.315460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.315460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.625244 (E_RNA) where: Base-Base interactions energy: -148.614 where: short stacking energy: -68.548 Base-Backbone interact. energy: -0.453 local terms energy: -79.557806 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -217.789704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.789704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.172914 (E_RNA) where: Base-Base interactions energy: -140.608 where: short stacking energy: -56.958 Base-Backbone interact. energy: -0.341 local terms energy: -78.205915 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -209.169896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.169896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.169920 (E_RNA) where: Base-Base interactions energy: -134.099 where: short stacking energy: -56.744 Base-Backbone interact. energy: -0.039 local terms energy: -76.153024 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -14.719 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -201.818516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.818516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.498492 (E_RNA) where: Base-Base interactions energy: -126.150 where: short stacking energy: -48.011 Base-Backbone interact. energy: -0.728 local terms energy: -75.619898 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -15.382 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: 6, replica: 2 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -187.003670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.003670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.665981 (E_RNA) where: Base-Base interactions energy: -128.676 where: short stacking energy: -49.445 Base-Backbone interact. energy: -0.246 local terms energy: -58.744054 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -6.866 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -9.620 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: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -152.039250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.039250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.405754 (E_RNA) where: Base-Base interactions energy: -94.707 where: short stacking energy: -27.633 Base-Backbone interact. energy: -0.354 local terms energy: -63.345219 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -89.966492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.966492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.411463 (E_RNA) where: Base-Base interactions energy: -67.512 where: short stacking energy: -34.553 Base-Backbone interact. energy: 1.980 local terms energy: -36.878766 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -4.067 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -1.494 Dist. restrs. and SS energy: 12.445 (S_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: 322 Temperature: 0.900000 Total energy: -231.271425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.271425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.077425 (E_RNA) where: Base-Base interactions energy: -154.898 where: short stacking energy: -67.634 Base-Backbone interact. energy: -0.402 local terms energy: -76.777438 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.806 (S_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: 322 Temperature: 0.964286 Total energy: -228.303431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.303431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.603966 (E_RNA) where: Base-Base interactions energy: -150.726 where: short stacking energy: -60.795 Base-Backbone interact. energy: -0.629 local terms energy: -78.007459 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -203.534937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.534937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.805135 (E_RNA) where: Base-Base interactions energy: -132.743 where: short stacking energy: -56.254 Base-Backbone interact. energy: -0.020 local terms energy: -72.381845 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.270 (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: 3 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -195.852976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.852976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.088869 (E_RNA) where: Base-Base interactions energy: -127.987 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.129 local terms energy: -68.632326 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -11.455 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -15.928 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -192.086294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.086294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.622739 (E_RNA) where: Base-Base interactions energy: -126.897 where: short stacking energy: -49.691 Base-Backbone interact. energy: -0.633 local terms energy: -65.092615 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -10.118 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: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -178.897299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.897299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.860525 (E_RNA) where: Base-Base interactions energy: -119.925 where: short stacking energy: -40.779 Base-Backbone interact. energy: -0.512 local terms energy: -62.423191 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 3.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -119.978048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.978048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.475728 (E_RNA) where: Base-Base interactions energy: -82.015 where: short stacking energy: -33.481 Base-Backbone interact. energy: 3.171 local terms energy: -51.132690 where: bonds (distance) C4'-P energy: -4.922 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -156.648674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.648674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.498393 (E_RNA) where: Base-Base interactions energy: -106.329 where: short stacking energy: -34.465 Base-Backbone interact. energy: -0.409 local terms energy: -54.033266 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -234.062013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.062013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.109746 (E_RNA) where: Base-Base interactions energy: -154.291 where: short stacking energy: -65.551 Base-Backbone interact. energy: -0.476 local terms energy: -79.342620 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -193.921159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.921159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.048320 (E_RNA) where: Base-Base interactions energy: -135.196 where: short stacking energy: -55.208 Base-Backbone interact. energy: 0.356 local terms energy: -59.627780 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -12.017 Dist. restrs. and SS energy: 0.127 (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: 8 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -220.862483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.862483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.971899 (E_RNA) where: Base-Base interactions energy: -142.121 where: short stacking energy: -53.487 Base-Backbone interact. energy: -0.303 local terms energy: -78.547972 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -209.042149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.042149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.258231 (E_RNA) where: Base-Base interactions energy: -133.594 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.409 local terms energy: -75.255780 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -194.627446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.627446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.880868 (E_RNA) where: Base-Base interactions energy: -132.216 where: short stacking energy: -53.779 Base-Backbone interact. energy: -0.759 local terms energy: -61.906056 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -15.926 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: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -193.653424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.653424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.379543 (E_RNA) where: Base-Base interactions energy: -130.873 where: short stacking energy: -50.904 Base-Backbone interact. energy: -0.508 local terms energy: -62.997943 where: bonds (distance) C4'-P energy: -7.669 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -119.321021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.321021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.025512 (E_RNA) where: Base-Base interactions energy: -75.128 where: short stacking energy: -22.450 Base-Backbone interact. energy: -0.689 local terms energy: -50.742862 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -138.397565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.397565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.484204 (E_RNA) where: Base-Base interactions energy: -96.644 where: short stacking energy: -22.318 Base-Backbone interact. energy: -0.551 local terms energy: -45.288851 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -9.978 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 4.087 (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: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -241.185437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.185437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.132354 (E_RNA) where: Base-Base interactions energy: -160.082 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.250 local terms energy: -81.799746 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -208.605077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.605077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.978880 (E_RNA) where: Base-Base interactions energy: -139.391 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.241 local terms energy: -69.472107 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -206.859728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.859728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.017043 (E_RNA) where: Base-Base interactions energy: -142.011 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.296 local terms energy: -64.710084 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -209.147128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.147128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.363610 (E_RNA) where: Base-Base interactions energy: -138.350 where: short stacking energy: -56.170 Base-Backbone interact. energy: -0.598 local terms energy: -70.414636 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -209.742137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.742137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.870506 (E_RNA) where: Base-Base interactions energy: -143.587 where: short stacking energy: -54.134 Base-Backbone interact. energy: -0.579 local terms energy: -65.704539 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -12.647 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -190.368940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.368940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.589385 (E_RNA) where: Base-Base interactions energy: -119.324 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.303 local terms energy: -70.962439 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -133.559407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.559407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.782985 (E_RNA) where: Base-Base interactions energy: -93.965 where: short stacking energy: -34.675 Base-Backbone interact. energy: 1.326 local terms energy: -45.655647 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -100.646725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.646725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.952070 (E_RNA) where: Base-Base interactions energy: -60.180 where: short stacking energy: -19.261 Base-Backbone interact. energy: 1.482 local terms energy: -50.141722 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -11.914 flat angles P-C4'-P energy: -7.432 tors. eta vs tors. theta energy: -1.902 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -251.246232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.246232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.483803 (E_RNA) where: Base-Base interactions energy: -165.158 where: short stacking energy: -72.157 Base-Backbone interact. energy: 0.656 local terms energy: -86.981922 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -220.077578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.077578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.681614 (E_RNA) where: Base-Base interactions energy: -140.558 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.039 local terms energy: -80.084230 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -210.155182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.155182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.328012 (E_RNA) where: Base-Base interactions energy: -141.921 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.234 local terms energy: -68.172831 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -203.408766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.408766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.449908 (E_RNA) where: Base-Base interactions energy: -140.302 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.654 local terms energy: -62.493362 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -211.947841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.947841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.337297 (E_RNA) where: Base-Base interactions energy: -154.117 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.962 local terms energy: -57.258714 where: bonds (distance) C4'-P energy: -7.744 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -12.580 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -174.216433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.216433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.277384 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -43.436 Base-Backbone interact. energy: 0.641 local terms energy: -55.045909 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -9.709 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -11.392 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -142.597806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.597806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.361670 (E_RNA) where: Base-Base interactions energy: -98.531 where: short stacking energy: -38.823 Base-Backbone interact. energy: 0.241 local terms energy: -53.072019 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -2.338 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -103.196716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.196716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.842430 (E_RNA) where: Base-Base interactions energy: -60.012 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.019 local terms energy: -52.950498 where: bonds (distance) C4'-P energy: -9.767 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -11.743 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 8.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -224.014007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.014007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.820612 (E_RNA) where: Base-Base interactions energy: -145.992 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.575 local terms energy: -78.253081 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -15.862 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: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -210.247779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.247779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.484749 (E_RNA) where: Base-Base interactions energy: -138.119 where: short stacking energy: -52.538 Base-Backbone interact. energy: 0.078 local terms energy: -72.443803 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -203.598450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.598450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.787415 (E_RNA) where: Base-Base interactions energy: -140.704 where: short stacking energy: -51.988 Base-Backbone interact. energy: 0.342 local terms energy: -63.425913 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -197.886946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.886946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.246525 (E_RNA) where: Base-Base interactions energy: -124.818 where: short stacking energy: -52.180 Base-Backbone interact. energy: -0.163 local terms energy: -75.680761 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 2.360 (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: 2 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -178.158907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.482901 (E_RNA) where: Base-Base interactions energy: -122.731 where: short stacking energy: -51.297 Base-Backbone interact. energy: 0.136 local terms energy: -56.741590 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -5.229 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -190.575085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.575085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.309972 (E_RNA) where: Base-Base interactions energy: -126.315 where: short stacking energy: -50.586 Base-Backbone interact. energy: 0.058 local terms energy: -65.648123 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -129.845541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.845541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.043031 (E_RNA) where: Base-Base interactions energy: -88.942 where: short stacking energy: -29.017 Base-Backbone interact. energy: -0.165 local terms energy: -45.936103 where: bonds (distance) C4'-P energy: -8.671 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 5.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -74.016335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.016335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.037758 (E_RNA) where: Base-Base interactions energy: -39.368 where: short stacking energy: -19.118 Base-Backbone interact. energy: -0.740 local terms energy: -45.929710 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -0.568 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 12.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -237.431751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.431751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.686004 (E_RNA) where: Base-Base interactions energy: -158.013 where: short stacking energy: -68.670 Base-Backbone interact. energy: -0.422 local terms energy: -79.250493 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -17.287 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -219.376221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.376221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.433797 (E_RNA) where: Base-Base interactions energy: -137.446 where: short stacking energy: -53.763 Base-Backbone interact. energy: -0.358 local terms energy: -81.763993 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -208.595884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.595884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.928526 (E_RNA) where: Base-Base interactions energy: -136.942 where: short stacking energy: -57.022 Base-Backbone interact. energy: -0.234 local terms energy: -73.236831 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -16.495 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -177.428891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.428891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.077876 (E_RNA) where: Base-Base interactions energy: -115.221 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.367 local terms energy: -65.097457 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -12.633 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -193.028795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.028795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.449938 (E_RNA) where: Base-Base interactions energy: -122.287 where: short stacking energy: -39.790 Base-Backbone interact. energy: -0.132 local terms energy: -71.030789 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -194.331452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.331452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.059052 (E_RNA) where: Base-Base interactions energy: -127.881 where: short stacking energy: -50.917 Base-Backbone interact. energy: 0.004 local terms energy: -67.777118 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -141.714232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.714232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.138407 (E_RNA) where: Base-Base interactions energy: -95.022 where: short stacking energy: -35.535 Base-Backbone interact. energy: -0.297 local terms energy: -48.109212 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -10.144 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -81.915333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.915333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.353975 (E_RNA) where: Base-Base interactions energy: -50.164 where: short stacking energy: -9.933 Base-Backbone interact. energy: -0.286 local terms energy: -43.903530 where: bonds (distance) C4'-P energy: -9.578 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 12.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -217.776251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.776251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.460800 (E_RNA) where: Base-Base interactions energy: -139.156 where: short stacking energy: -54.853 Base-Backbone interact. energy: 0.632 local terms energy: -80.404200 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -15.770 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -230.448930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.448930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.240982 (E_RNA) where: Base-Base interactions energy: -153.088 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.192 local terms energy: -77.960648 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -206.069819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.069819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.220014 (E_RNA) where: Base-Base interactions energy: -139.345 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.200 local terms energy: -69.378555 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -16.000 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -187.305820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.305820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.820682 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -51.488 Base-Backbone interact. energy: -0.360 local terms energy: -57.951217 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 0.515 (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: 8 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -197.059377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.059377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.537527 (E_RNA) where: Base-Base interactions energy: -136.006 where: short stacking energy: -54.709 Base-Backbone interact. energy: 0.983 local terms energy: -63.603061 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -192.054543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.054543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.963215 (E_RNA) where: Base-Base interactions energy: -127.735 where: short stacking energy: -50.767 Base-Backbone interact. energy: 0.755 local terms energy: -65.983716 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -121.756777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.756777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.179521 (E_RNA) where: Base-Base interactions energy: -75.445 where: short stacking energy: -34.309 Base-Backbone interact. energy: -0.193 local terms energy: -55.541634 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -138.422197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.422197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.604025 (E_RNA) where: Base-Base interactions energy: -94.337 where: short stacking energy: -37.526 Base-Backbone interact. energy: 2.814 local terms energy: -52.080559 where: bonds (distance) C4'-P energy: -7.313 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -10.838 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 5.182 (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: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -226.547878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.547878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.142752 (E_RNA) where: Base-Base interactions energy: -148.219 where: short stacking energy: -59.349 Base-Backbone interact. energy: -0.542 local terms energy: -78.382063 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -21.672 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: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -215.169183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.169183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.260383 (E_RNA) where: Base-Base interactions energy: -139.087 where: short stacking energy: -58.461 Base-Backbone interact. energy: -0.212 local terms energy: -76.189827 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -223.214382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.214382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.451671 (E_RNA) where: Base-Base interactions energy: -152.992 where: short stacking energy: -63.031 Base-Backbone interact. energy: 1.415 local terms energy: -72.405213 where: bonds (distance) C4'-P energy: -12.357 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -208.656264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.656264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.656264 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -51.228 Base-Backbone interact. energy: -0.642 local terms energy: -76.255680 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -11.327 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -182.919560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.919560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.569537 (E_RNA) where: Base-Base interactions energy: -121.790 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.194 local terms energy: -61.585960 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -183.841346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.841346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.218036 (E_RNA) where: Base-Base interactions energy: -120.158 where: short stacking energy: -41.741 Base-Backbone interact. energy: 0.132 local terms energy: -64.335340 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -12.381 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -117.174375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.174375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.093688 (E_RNA) where: Base-Base interactions energy: -82.724 where: short stacking energy: -24.626 Base-Backbone interact. energy: 0.792 local terms energy: -41.721660 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -10.080 flat angles C4'-P-C4' energy: -10.015 flat angles P-C4'-P energy: -4.932 tors. eta vs tors. theta energy: -6.008 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -134.779883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.779883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.678756 (E_RNA) where: Base-Base interactions energy: -91.981 where: short stacking energy: -31.864 Base-Backbone interact. energy: 0.165 local terms energy: -46.861948 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -3.114 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -7.872 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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -221.190549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.190549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.538220 (E_RNA) where: Base-Base interactions energy: -149.770 where: short stacking energy: -66.762 Base-Backbone interact. energy: -0.220 local terms energy: -71.547659 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -216.502573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.502573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.977207 (E_RNA) where: Base-Base interactions energy: -138.584 where: short stacking energy: -53.337 Base-Backbone interact. energy: -0.248 local terms energy: -78.782354 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -212.242058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.242058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.279798 (E_RNA) where: Base-Base interactions energy: -142.487 where: short stacking energy: -56.632 Base-Backbone interact. energy: 1.733 local terms energy: -71.731624 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -11.280 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -210.596486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.596486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.103463 (E_RNA) where: Base-Base interactions energy: -140.337 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.178 local terms energy: -70.588915 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -198.383368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.383368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.396434 (E_RNA) where: Base-Base interactions energy: -137.052 where: short stacking energy: -50.914 Base-Backbone interact. energy: 0.342 local terms energy: -61.686582 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -14.146 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -179.892961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.892961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.285000 (E_RNA) where: Base-Base interactions energy: -124.894 where: short stacking energy: -48.754 Base-Backbone interact. energy: 0.133 local terms energy: -59.524633 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -9.707 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -11.040 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -129.108609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.108609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.652443 (E_RNA) where: Base-Base interactions energy: -74.149 where: short stacking energy: -37.360 Base-Backbone interact. energy: -0.334 local terms energy: -62.029195 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -114.822764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.822764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.759645 (E_RNA) where: Base-Base interactions energy: -68.420 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.448 local terms energy: -52.891941 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -9.129 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -3.235 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -207.817619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.817619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.465179 (E_RNA) where: Base-Base interactions energy: -138.798 where: short stacking energy: -59.163 Base-Backbone interact. energy: -0.147 local terms energy: -69.520875 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -12.682 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: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -216.422719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.422719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.625374 (E_RNA) where: Base-Base interactions energy: -140.993 where: short stacking energy: -54.819 Base-Backbone interact. energy: -0.781 local terms energy: -75.007450 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -209.245947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.245947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.504934 (E_RNA) where: Base-Base interactions energy: -135.604 where: short stacking energy: -52.317 Base-Backbone interact. energy: -0.214 local terms energy: -74.873410 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -12.494 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -198.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.974304 (E_RNA) where: Base-Base interactions energy: -139.370 where: short stacking energy: -53.224 Base-Backbone interact. energy: -0.334 local terms energy: -60.270740 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -209.735224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.735224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.824174 (E_RNA) where: Base-Base interactions energy: -134.890 where: short stacking energy: -55.746 Base-Backbone interact. energy: -0.514 local terms energy: -74.419372 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -16.080 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -156.962795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.962795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.240063 (E_RNA) where: Base-Base interactions energy: -103.740 where: short stacking energy: -34.184 Base-Backbone interact. energy: -0.157 local terms energy: -56.533960 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -10.652 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -122.615297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.615297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.052531 (E_RNA) where: Base-Base interactions energy: -67.374 where: short stacking energy: -31.512 Base-Backbone interact. energy: -0.192 local terms energy: -63.325846 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -121.437559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.437559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.569640 (E_RNA) where: Base-Base interactions energy: -81.938 where: short stacking energy: -32.937 Base-Backbone interact. energy: -0.327 local terms energy: -43.304864 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -5.689 tors. eta vs tors. theta energy: -0.375 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -215.375608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.375608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.694838 (E_RNA) where: Base-Base interactions energy: -144.949 where: short stacking energy: -55.563 Base-Backbone interact. energy: -0.819 local terms energy: -70.377141 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -206.377103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.377103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.638146 (E_RNA) where: Base-Base interactions energy: -133.602 where: short stacking energy: -48.026 Base-Backbone interact. energy: -0.682 local terms energy: -72.354463 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -206.613809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.613809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.772464 (E_RNA) where: Base-Base interactions energy: -138.207 where: short stacking energy: -55.622 Base-Backbone interact. energy: -0.347 local terms energy: -68.346405 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -198.611847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.611847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.012720 (E_RNA) where: Base-Base interactions energy: -137.224 where: short stacking energy: -55.630 Base-Backbone interact. energy: -0.152 local terms energy: -61.635992 where: bonds (distance) C4'-P energy: -6.767 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -13.273 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -207.002903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.002903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.480081 (E_RNA) where: Base-Base interactions energy: -141.547 where: short stacking energy: -58.948 Base-Backbone interact. energy: 0.401 local terms energy: -66.335044 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -157.501360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.501360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.523304 (E_RNA) where: Base-Base interactions energy: -97.450 where: short stacking energy: -32.706 Base-Backbone interact. energy: -0.619 local terms energy: -61.454860 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -134.875121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.875121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.109222 (E_RNA) where: Base-Base interactions energy: -87.033 where: short stacking energy: -26.252 Base-Backbone interact. energy: -0.496 local terms energy: -52.338026 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -9.996 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -117.417119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.417119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.378336 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -40.017 Base-Backbone interact. energy: 0.486 local terms energy: -65.613842 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 11.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -213.084604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.084604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.259035 (E_RNA) where: Base-Base interactions energy: -143.063 where: short stacking energy: -60.465 Base-Backbone interact. energy: -0.844 local terms energy: -69.518514 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.174 (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: 6 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -212.414977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.414977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.984168 (E_RNA) where: Base-Base interactions energy: -135.443 where: short stacking energy: -58.179 Base-Backbone interact. energy: -0.330 local terms energy: -77.211845 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -195.351536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.351536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391504 (E_RNA) where: Base-Base interactions energy: -126.799 where: short stacking energy: -45.775 Base-Backbone interact. energy: -0.650 local terms energy: -67.943239 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -10.021 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: 7 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -223.055616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.055616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.318108 (E_RNA) where: Base-Base interactions energy: -143.720 where: short stacking energy: -63.627 Base-Backbone interact. energy: -0.623 local terms energy: -78.975123 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -17.539 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -199.877205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.877205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.435433 (E_RNA) where: Base-Base interactions energy: -137.225 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.140 local terms energy: -64.799171 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -13.909 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -162.413785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.413785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.291394 (E_RNA) where: Base-Base interactions energy: -100.370 where: short stacking energy: -38.637 Base-Backbone interact. energy: -0.492 local terms energy: -64.694570 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -7.197 tors. eta vs tors. theta energy: -12.089 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -135.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.376000 (E_RNA) where: Base-Base interactions energy: -89.473 where: short stacking energy: -23.497 Base-Backbone interact. energy: -0.288 local terms energy: -54.940086 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -8.559 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 8.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -125.380285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.380285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.982255 (E_RNA) where: Base-Base interactions energy: -81.172 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.136 local terms energy: -53.961705 where: bonds (distance) C4'-P energy: -10.791 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 9.602 (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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -223.130554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.130554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.477491 (E_RNA) where: Base-Base interactions energy: -148.377 where: short stacking energy: -60.348 Base-Backbone interact. energy: -0.406 local terms energy: -75.888771 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -211.620650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.620650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.946714 (E_RNA) where: Base-Base interactions energy: -140.322 where: short stacking energy: -57.146 Base-Backbone interact. energy: -0.684 local terms energy: -72.284505 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: -16.835 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -218.470899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.470899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.992371 (E_RNA) where: Base-Base interactions energy: -150.803 where: short stacking energy: -67.908 Base-Backbone interact. energy: -0.732 local terms energy: -67.457274 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -15.870 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: 8 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -195.354122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.354122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.448191 (E_RNA) where: Base-Base interactions energy: -129.696 where: short stacking energy: -47.763 Base-Backbone interact. energy: 0.366 local terms energy: -66.497981 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -10.069 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -192.761288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.761288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.448102 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -49.973 Base-Backbone interact. energy: 0.840 local terms energy: -67.016025 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -166.594709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.594709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.320082 (E_RNA) where: Base-Base interactions energy: -110.058 where: short stacking energy: -43.776 Base-Backbone interact. energy: -0.527 local terms energy: -63.133666 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.399 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -158.388921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.388921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.995272 (E_RNA) where: Base-Base interactions energy: -96.617 where: short stacking energy: -39.064 Base-Backbone interact. energy: -0.216 local terms energy: -64.162909 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -118.248778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.248778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.159006 (E_RNA) where: Base-Base interactions energy: -60.579 where: short stacking energy: -27.081 Base-Backbone interact. energy: -0.517 local terms energy: -65.063422 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -10.762 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -223.658044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.658044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.093013 (E_RNA) where: Base-Base interactions energy: -144.699 where: short stacking energy: -60.771 Base-Backbone interact. energy: 0.541 local terms energy: -80.159062 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -15.332 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -231.035359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.035359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.443306 (E_RNA) where: Base-Base interactions energy: -152.475 where: short stacking energy: -62.746 Base-Backbone interact. energy: 1.311 local terms energy: -80.279449 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -230.890013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.890013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.224218 (E_RNA) where: Base-Base interactions energy: -155.006 where: short stacking energy: -63.399 Base-Backbone interact. energy: -0.298 local terms energy: -75.954811 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -13.444 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -16.383 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -193.455178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.455178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.239782 (E_RNA) where: Base-Base interactions energy: -129.604 where: short stacking energy: -49.079 Base-Backbone interact. energy: -0.555 local terms energy: -64.232160 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.785 (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: 3 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -191.361058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.361058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.482452 (E_RNA) where: Base-Base interactions energy: -119.915 where: short stacking energy: -39.471 Base-Backbone interact. energy: 0.623 local terms energy: -72.283710 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.121 (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: 1 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -165.216878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.216878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.583889 (E_RNA) where: Base-Base interactions energy: -116.459 where: short stacking energy: -36.759 Base-Backbone interact. energy: 1.396 local terms energy: -53.520549 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -3.103 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -10.332 Dist. restrs. and SS energy: 3.367 (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: 2 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -151.200777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.200777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.894039 (E_RNA) where: Base-Base interactions energy: -103.735 where: short stacking energy: -39.800 Base-Backbone interact. energy: 0.962 local terms energy: -56.482589 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -131.969841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.383583 (E_RNA) where: Base-Base interactions energy: -84.353 where: short stacking energy: -31.949 Base-Backbone interact. energy: -0.689 local terms energy: -52.701947 where: bonds (distance) C4'-P energy: -12.241 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -233.459627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.459627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.717696 (E_RNA) where: Base-Base interactions energy: -157.952 where: short stacking energy: -73.051 Base-Backbone interact. energy: -0.558 local terms energy: -75.208044 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -213.058468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.058468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.456347 (E_RNA) where: Base-Base interactions energy: -143.808 where: short stacking energy: -56.383 Base-Backbone interact. energy: 1.153 local terms energy: -71.341638 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -205.148193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.148193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.710598 (E_RNA) where: Base-Base interactions energy: -137.513 where: short stacking energy: -54.916 Base-Backbone interact. energy: -0.406 local terms energy: -67.791814 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -11.087 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: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -203.180884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.180884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.305152 (E_RNA) where: Base-Base interactions energy: -134.085 where: short stacking energy: -53.367 Base-Backbone interact. energy: -0.725 local terms energy: -68.494640 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -202.583568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.583568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.641257 (E_RNA) where: Base-Base interactions energy: -133.297 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.395 local terms energy: -69.655576 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -15.291 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -145.882760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.882760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.343462 (E_RNA) where: Base-Base interactions energy: -91.930 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.248 local terms energy: -57.165451 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -9.795 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 3.461 (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: 4 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -140.416245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.416245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.649488 (E_RNA) where: Base-Base interactions energy: -104.313 where: short stacking energy: -42.223 Base-Backbone interact. energy: -0.082 local terms energy: -42.566297 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -11.276 flat angles C4'-P-C4' energy: -8.041 flat angles P-C4'-P energy: -1.853 tors. eta vs tors. theta energy: -10.474 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -132.453399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.453399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.315037 (E_RNA) where: Base-Base interactions energy: -87.762 where: short stacking energy: -34.522 Base-Backbone interact. energy: -0.037 local terms energy: -50.516255 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -9.386 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -234.361837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.361837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.534529 (E_RNA) where: Base-Base interactions energy: -156.115 where: short stacking energy: -67.398 Base-Backbone interact. energy: -0.512 local terms energy: -77.908104 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -214.721486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.721486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.461895 (E_RNA) where: Base-Base interactions energy: -142.390 where: short stacking energy: -59.872 Base-Backbone interact. energy: 0.084 local terms energy: -73.331727 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -210.091290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.091290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.400477 (E_RNA) where: Base-Base interactions energy: -143.366 where: short stacking energy: -60.577 Base-Backbone interact. energy: -0.333 local terms energy: -66.701378 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -13.763 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: 3 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -202.652124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.652124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.914793 (E_RNA) where: Base-Base interactions energy: -132.834 where: short stacking energy: -51.354 Base-Backbone interact. energy: -0.265 local terms energy: -70.712325 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -11.229 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -198.521097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.521097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.876964 (E_RNA) where: Base-Base interactions energy: -130.175 where: short stacking energy: -51.261 Base-Backbone interact. energy: -0.725 local terms energy: -67.976925 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -10.062 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -150.520635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.520635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.288075 (E_RNA) where: Base-Base interactions energy: -99.055 where: short stacking energy: -38.972 Base-Backbone interact. energy: -0.450 local terms energy: -55.783215 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -157.344696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.344696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.049538 (E_RNA) where: Base-Base interactions energy: -104.623 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.251 local terms energy: -57.262495 where: bonds (distance) C4'-P energy: -1.178 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -149.733920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.733920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.373402 (E_RNA) where: Base-Base interactions energy: -90.103 where: short stacking energy: -34.441 Base-Backbone interact. energy: -0.267 local terms energy: -66.510878 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -231.449755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.449755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.791514 (E_RNA) where: Base-Base interactions energy: -153.553 where: short stacking energy: -62.625 Base-Backbone interact. energy: -0.555 local terms energy: -77.682841 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -223.986404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.986404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.162866 (E_RNA) where: Base-Base interactions energy: -152.039 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.535 local terms energy: -72.171453 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -191.727914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.727914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.235897 (E_RNA) where: Base-Base interactions energy: -122.745 where: short stacking energy: -48.677 Base-Backbone interact. energy: -0.278 local terms energy: -71.212745 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -10.180 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -207.826244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.826244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.601950 (E_RNA) where: Base-Base interactions energy: -145.665 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.787 local terms energy: -62.149464 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -8.985 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -12.282 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: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -199.873396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.873396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.337468 (E_RNA) where: Base-Base interactions energy: -139.489 where: short stacking energy: -52.760 Base-Backbone interact. energy: 0.220 local terms energy: -61.068492 where: bonds (distance) C4'-P energy: -9.384 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -158.632261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.632261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.366455 (E_RNA) where: Base-Base interactions energy: -109.392 where: short stacking energy: -34.446 Base-Backbone interact. energy: -1.318 local terms energy: -51.882084 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -2.867 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -162.027591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.027591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.531482 (E_RNA) where: Base-Base interactions energy: -96.736 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.043 local terms energy: -71.752550 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -124.194848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.194848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.023446 (E_RNA) where: Base-Base interactions energy: -84.178 where: short stacking energy: -24.464 Base-Backbone interact. energy: -0.872 local terms energy: -46.888519 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -10.425 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -6.519 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -240.098567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.098567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.151698 (E_RNA) where: Base-Base interactions energy: -155.460 where: short stacking energy: -67.967 Base-Backbone interact. energy: -0.805 local terms energy: -84.799833 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -20.995 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -202.853170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.853170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.542924 (E_RNA) where: Base-Base interactions energy: -138.306 where: short stacking energy: -53.984 Base-Backbone interact. energy: -0.062 local terms energy: -66.174945 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -216.387879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.387879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.659305 (E_RNA) where: Base-Base interactions energy: -136.275 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.794 local terms energy: -79.590074 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -12.293 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: 339 Temperature: 1.092857 Total energy: -218.824365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.824365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.961087 (E_RNA) where: Base-Base interactions energy: -148.194 where: short stacking energy: -64.342 Base-Backbone interact. energy: -1.232 local terms energy: -69.613364 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -208.707710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.707710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.325600 (E_RNA) where: Base-Base interactions energy: -130.559 where: short stacking energy: -54.109 Base-Backbone interact. energy: -1.021 local terms energy: -77.978575 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -156.145397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.145397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.044453 (E_RNA) where: Base-Base interactions energy: -103.393 where: short stacking energy: -40.896 Base-Backbone interact. energy: -0.182 local terms energy: -53.488513 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -159.680557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.680557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.420626 (E_RNA) where: Base-Base interactions energy: -105.706 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.694 local terms energy: -57.021132 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -142.217918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.217918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.946794 (E_RNA) where: Base-Base interactions energy: -92.603 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.687 local terms energy: -54.264625 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -230.765723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.765723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.231773 (E_RNA) where: Base-Base interactions energy: -154.852 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.739 local terms energy: -75.640981 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -201.092655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.092655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.400080 (E_RNA) where: Base-Base interactions energy: -131.831 where: short stacking energy: -52.804 Base-Backbone interact. energy: -0.205 local terms energy: -71.053130 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -210.646235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.646235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.522585 (E_RNA) where: Base-Base interactions energy: -140.824 where: short stacking energy: -59.424 Base-Backbone interact. energy: -0.865 local terms energy: -69.833813 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -13.167 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -205.421187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.421187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.625260 (E_RNA) where: Base-Base interactions energy: -132.768 where: short stacking energy: -54.471 Base-Backbone interact. energy: -0.821 local terms energy: -73.036269 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -210.683693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.683693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.120796 (E_RNA) where: Base-Base interactions energy: -139.544 where: short stacking energy: -57.112 Base-Backbone interact. energy: -0.369 local terms energy: -71.207669 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -16.301 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: 1 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -146.345908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.345908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.012147 (E_RNA) where: Base-Base interactions energy: -92.655 where: short stacking energy: -40.022 Base-Backbone interact. energy: -0.132 local terms energy: -59.224969 where: bonds (distance) C4'-P energy: -10.757 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 5.666 (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: 4 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -157.208636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.208636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.729885 (E_RNA) where: Base-Base interactions energy: -100.739 where: short stacking energy: -35.733 Base-Backbone interact. energy: -0.223 local terms energy: -60.767909 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -149.734420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.734420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.008070 (E_RNA) where: Base-Base interactions energy: -99.743 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.488 local terms energy: -55.495444 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -10.585 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -10.368 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -224.942579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.942579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.136257 (E_RNA) where: Base-Base interactions energy: -146.404 where: short stacking energy: -60.677 Base-Backbone interact. energy: -0.633 local terms energy: -78.260928 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -221.407358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.407358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.606698 (E_RNA) where: Base-Base interactions energy: -147.482 where: short stacking energy: -56.651 Base-Backbone interact. energy: 0.037 local terms energy: -74.162300 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -202.234504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.234504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.716986 (E_RNA) where: Base-Base interactions energy: -138.277 where: short stacking energy: -51.273 Base-Backbone interact. energy: -0.142 local terms energy: -64.842132 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -214.161264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.161264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.250673 (E_RNA) where: Base-Base interactions energy: -143.764 where: short stacking energy: -54.774 Base-Backbone interact. energy: 2.309 local terms energy: -73.035336 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -12.304 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -18.517 Dist. restrs. and SS energy: 0.089 (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: 8 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -177.491672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.491672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.316425 (E_RNA) where: Base-Base interactions energy: -125.295 where: short stacking energy: -52.541 Base-Backbone interact. energy: -0.596 local terms energy: -54.697436 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -1.600 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -164.431475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.431475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.079222 (E_RNA) where: Base-Base interactions energy: -97.812 where: short stacking energy: -41.221 Base-Backbone interact. energy: -0.405 local terms energy: -67.861712 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 1.648 (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: 1 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -140.534237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.534237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.940134 (E_RNA) where: Base-Base interactions energy: -85.843 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.515 local terms energy: -57.582432 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 3.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -138.485643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.485643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.823228 (E_RNA) where: Base-Base interactions energy: -100.181 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.126 local terms energy: -42.281932 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -0.274 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -225.359915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.359915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.424964 (E_RNA) where: Base-Base interactions energy: -145.431 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.652 local terms energy: -79.425639 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -230.509960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.588093 (E_RNA) where: Base-Base interactions energy: -152.904 where: short stacking energy: -63.246 Base-Backbone interact. energy: -0.519 local terms energy: -77.607400 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -228.366514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.366514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.193600 (E_RNA) where: Base-Base interactions energy: -153.700 where: short stacking energy: -69.699 Base-Backbone interact. energy: -0.466 local terms energy: -76.453751 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -20.399 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -197.722005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.722005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.110240 (E_RNA) where: Base-Base interactions energy: -119.587 where: short stacking energy: -45.643 Base-Backbone interact. energy: -0.272 local terms energy: -78.620002 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -184.612335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.612335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.140437 (E_RNA) where: Base-Base interactions energy: -114.841 where: short stacking energy: -52.193 Base-Backbone interact. energy: 3.601 local terms energy: -74.900012 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 1.528 (S_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: 342 Temperature: 1.221429 Total energy: -192.580005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.580005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.997337 (E_RNA) where: Base-Base interactions energy: -122.127 where: short stacking energy: -46.310 Base-Backbone interact. energy: 0.848 local terms energy: -72.964825 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -137.272014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.272014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.088411 (E_RNA) where: Base-Base interactions energy: -90.194 where: short stacking energy: -35.901 Base-Backbone interact. energy: -0.498 local terms energy: -54.055052 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -140.049408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.049408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.289669 (E_RNA) where: Base-Base interactions energy: -97.892 where: short stacking energy: -32.195 Base-Backbone interact. energy: -0.791 local terms energy: -46.606454 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -218.514718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.514718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.514718 (E_RNA) where: Base-Base interactions energy: -142.239 where: short stacking energy: -55.689 Base-Backbone interact. energy: 0.188 local terms energy: -76.604547 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: -0.000 (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: 6 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -231.286055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.286055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.117649 (E_RNA) where: Base-Base interactions energy: -151.166 where: short stacking energy: -64.179 Base-Backbone interact. energy: -0.374 local terms energy: -81.286398 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -216.556638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.556638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649759 (E_RNA) where: Base-Base interactions energy: -147.909 where: short stacking energy: -58.697 Base-Backbone interact. energy: -0.629 local terms energy: -68.615124 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -197.740267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.740267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.250424 (E_RNA) where: Base-Base interactions energy: -131.143 where: short stacking energy: -48.338 Base-Backbone interact. energy: -0.264 local terms energy: -67.187208 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -188.701548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.701548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.348347 (E_RNA) where: Base-Base interactions energy: -119.767 where: short stacking energy: -56.427 Base-Backbone interact. energy: 0.209 local terms energy: -71.790388 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 2.647 (S_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: 343 Temperature: 1.221429 Total energy: -181.459866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.459866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.306219 (E_RNA) where: Base-Base interactions energy: -118.803 where: short stacking energy: -45.621 Base-Backbone interact. energy: -0.447 local terms energy: -63.283038 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -107.308627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.308627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.618369 (E_RNA) where: Base-Base interactions energy: -58.489 where: short stacking energy: -22.135 Base-Backbone interact. energy: -0.394 local terms energy: -59.735283 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 11.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -125.926372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.926372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.735858 (E_RNA) where: Base-Base interactions energy: -87.962 where: short stacking energy: -20.530 Base-Backbone interact. energy: -0.818 local terms energy: -40.955385 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: 0.035 Dist. restrs. and SS energy: 3.809 (S_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: 344 Temperature: 0.900000 Total energy: -245.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.710071 (E_RNA) where: Base-Base interactions energy: -157.649 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.472 local terms energy: -87.589219 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -220.640213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.640213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.723563 (E_RNA) where: Base-Base interactions energy: -144.706 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.593 local terms energy: -76.239874 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -222.530755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.530755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.626225 (E_RNA) where: Base-Base interactions energy: -148.233 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.532 local terms energy: -73.998884 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -191.770095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.770095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.274444 (E_RNA) where: Base-Base interactions energy: -126.698 where: short stacking energy: -48.269 Base-Backbone interact. energy: 0.803 local terms energy: -66.389761 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -183.423106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.423106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.641085 (E_RNA) where: Base-Base interactions energy: -122.976 where: short stacking energy: -43.469 Base-Backbone interact. energy: -0.661 local terms energy: -60.050336 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -187.597737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.597737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.810376 (E_RNA) where: Base-Base interactions energy: -121.784 where: short stacking energy: -44.290 Base-Backbone interact. energy: 1.696 local terms energy: -68.349069 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -140.290964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.290964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.187758 (E_RNA) where: Base-Base interactions energy: -87.453 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.092 local terms energy: -57.643080 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -8.487 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -2.737 Dist. restrs. and SS energy: 4.897 (S_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: 344 Temperature: 1.350000 Total energy: -129.280263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.280263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.497149 (E_RNA) where: Base-Base interactions energy: -80.951 where: short stacking energy: -30.680 Base-Backbone interact. energy: 0.056 local terms energy: -55.602104 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 7.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -246.083543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.083543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.290891 (E_RNA) where: Base-Base interactions energy: -157.796 where: short stacking energy: -70.661 Base-Backbone interact. energy: -0.325 local terms energy: -88.170666 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -21.149 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: 7 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -215.748295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.748295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.056260 (E_RNA) where: Base-Base interactions energy: -143.893 where: short stacking energy: -59.120 Base-Backbone interact. energy: -0.471 local terms energy: -72.771776 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -218.598898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.598898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.073241 (E_RNA) where: Base-Base interactions energy: -145.673 where: short stacking energy: -59.863 Base-Backbone interact. energy: 0.552 local terms energy: -74.080102 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -204.047930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.047930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.389605 (E_RNA) where: Base-Base interactions energy: -138.321 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.601 local terms energy: -67.697746 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -15.730 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -173.413399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.413399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.313732 (E_RNA) where: Base-Base interactions energy: -114.035 where: short stacking energy: -42.911 Base-Backbone interact. energy: -0.219 local terms energy: -61.967279 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -176.463288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.463288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.811536 (E_RNA) where: Base-Base interactions energy: -105.324 where: short stacking energy: -34.574 Base-Backbone interact. energy: -0.279 local terms energy: -72.207846 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -141.906969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.906969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.208625 (E_RNA) where: Base-Base interactions energy: -89.280 where: short stacking energy: -26.134 Base-Backbone interact. energy: 1.921 local terms energy: -59.624195 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -93.824306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.824306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.948518 (E_RNA) where: Base-Base interactions energy: -47.951 where: short stacking energy: -20.883 Base-Backbone interact. energy: 1.208 local terms energy: -58.205488 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -1.655 Dist. restrs. and SS energy: 11.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -230.584440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.584440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671711 (E_RNA) where: Base-Base interactions energy: -152.594 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.868 local terms energy: -77.209704 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -216.310659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.310659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.878517 (E_RNA) where: Base-Base interactions energy: -140.332 where: short stacking energy: -60.700 Base-Backbone interact. energy: -0.490 local terms energy: -76.741322 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.568 (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: 5 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -210.370657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.370657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.658667 (E_RNA) where: Base-Base interactions energy: -144.981 where: short stacking energy: -61.166 Base-Backbone interact. energy: -0.569 local terms energy: -65.107882 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -12.881 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -203.938198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.938198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.514378 (E_RNA) where: Base-Base interactions energy: -136.847 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.426 local terms energy: -67.240840 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -176.017479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.017479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.544899 (E_RNA) where: Base-Base interactions energy: -116.286 where: short stacking energy: -36.015 Base-Backbone interact. energy: 3.201 local terms energy: -65.625754 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -6.002 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -194.189515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.189515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.358757 (E_RNA) where: Base-Base interactions energy: -131.034 where: short stacking energy: -50.624 Base-Backbone interact. energy: -0.146 local terms energy: -63.179198 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -11.188 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -143.693709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.693709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.530599 (E_RNA) where: Base-Base interactions energy: -97.141 where: short stacking energy: -29.077 Base-Backbone interact. energy: -0.423 local terms energy: -50.966635 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -112.792973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.792973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.366325 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -30.443 Base-Backbone interact. energy: 2.698 local terms energy: -51.012285 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -228.663502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.663502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.900628 (E_RNA) where: Base-Base interactions energy: -153.535 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.648 local terms energy: -74.804501 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -197.892136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.892136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.634689 (E_RNA) where: Base-Base interactions energy: -131.168 where: short stacking energy: -49.805 Base-Backbone interact. energy: -0.712 local terms energy: -68.065021 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 1.743 (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: 347 Temperature: 1.028571 Total energy: -201.095917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.095917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.178630 (E_RNA) where: Base-Base interactions energy: -143.259 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.024 local terms energy: -61.320299 where: bonds (distance) C4'-P energy: -8.270 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -186.692283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.692283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.034206 (E_RNA) where: Base-Base interactions energy: -129.090 where: short stacking energy: -51.635 Base-Backbone interact. energy: -0.618 local terms energy: -60.518314 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -13.088 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -189.045932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.045932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.529601 (E_RNA) where: Base-Base interactions energy: -124.418 where: short stacking energy: -47.115 Base-Backbone interact. energy: 0.351 local terms energy: -65.462964 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -9.373 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: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -168.007626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.007626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.043991 (E_RNA) where: Base-Base interactions energy: -118.489 where: short stacking energy: -46.780 Base-Backbone interact. energy: -0.441 local terms energy: -53.114165 where: bonds (distance) C4'-P energy: -7.226 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -177.772817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.772817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.927893 (E_RNA) where: Base-Base interactions energy: -118.474 where: short stacking energy: -39.915 Base-Backbone interact. energy: 0.290 local terms energy: -60.743733 where: bonds (distance) C4'-P energy: -8.612 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -111.612617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.612617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.880124 (E_RNA) where: Base-Base interactions energy: -72.134 where: short stacking energy: -23.004 Base-Backbone interact. energy: 1.193 local terms energy: -43.938469 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -7.923 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -209.384361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.384361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.306034 (E_RNA) where: Base-Base interactions energy: -135.917 where: short stacking energy: -52.783 Base-Backbone interact. energy: -0.837 local terms energy: -73.552126 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.922 (S_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: 348 Temperature: 0.964286 Total energy: -228.115310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.115310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.584802 (E_RNA) where: Base-Base interactions energy: -157.814 where: short stacking energy: -64.161 Base-Backbone interact. energy: -0.530 local terms energy: -70.901462 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -208.653672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.653672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.791107 (E_RNA) where: Base-Base interactions energy: -134.519 where: short stacking energy: -54.873 Base-Backbone interact. energy: -0.074 local terms energy: -75.727268 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -9.592 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -187.728060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.728060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.181916 (E_RNA) where: Base-Base interactions energy: -124.505 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.649 local terms energy: -65.181350 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -185.965989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.965989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.763619 (E_RNA) where: Base-Base interactions energy: -122.395 where: short stacking energy: -51.634 Base-Backbone interact. energy: -0.321 local terms energy: -64.047270 where: bonds (distance) C4'-P energy: -9.111 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -11.373 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -142.892621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.892621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.517381 (E_RNA) where: Base-Base interactions energy: -87.792 where: short stacking energy: -34.832 Base-Backbone interact. energy: -0.846 local terms energy: -60.879776 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -186.030379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.030379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.229163 (E_RNA) where: Base-Base interactions energy: -128.172 where: short stacking energy: -50.991 Base-Backbone interact. energy: -0.525 local terms energy: -58.531835 where: bonds (distance) C4'-P energy: -10.222 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -12.334 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -78.502530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.502530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.442222 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -12.008 Base-Backbone interact. energy: -0.744 local terms energy: -54.348637 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: 0.865 Dist. restrs. and SS energy: 12.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -212.348450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.348450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.572822 (E_RNA) where: Base-Base interactions energy: -136.810 where: short stacking energy: -53.972 Base-Backbone interact. energy: -0.699 local terms energy: -75.538688 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -234.165644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.165644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.332741 (E_RNA) where: Base-Base interactions energy: -158.916 where: short stacking energy: -70.001 Base-Backbone interact. energy: 0.276 local terms energy: -75.692486 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -18.221 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -204.288223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.288223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.323358 (E_RNA) where: Base-Base interactions energy: -122.966 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.433 local terms energy: -80.924243 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -182.119103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.119103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.860252 (E_RNA) where: Base-Base interactions energy: -124.631 where: short stacking energy: -47.090 Base-Backbone interact. energy: -0.976 local terms energy: -58.553847 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -193.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.331559 (E_RNA) where: Base-Base interactions energy: -131.026 where: short stacking energy: -47.478 Base-Backbone interact. energy: 0.255 local terms energy: -62.561092 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -11.459 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: 3 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -178.170336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.170336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.204583 (E_RNA) where: Base-Base interactions energy: -110.026 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.414 local terms energy: -69.764274 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -148.232169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.232169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.668747 (E_RNA) where: Base-Base interactions energy: -95.991 where: short stacking energy: -44.607 Base-Backbone interact. energy: -0.228 local terms energy: -56.449666 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -9.779 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -121.289491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.289491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.338423 (E_RNA) where: Base-Base interactions energy: -73.946 where: short stacking energy: -33.334 Base-Backbone interact. energy: -0.278 local terms energy: -55.114797 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -9.779 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -230.924181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.924181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.435853 (E_RNA) where: Base-Base interactions energy: -152.006 where: short stacking energy: -62.580 Base-Backbone interact. energy: -0.737 local terms energy: -78.692547 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -14.335 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -212.791451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.791451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.495975 (E_RNA) where: Base-Base interactions energy: -138.822 where: short stacking energy: -55.314 Base-Backbone interact. energy: -0.555 local terms energy: -75.790459 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -204.087717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.087717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.580965 (E_RNA) where: Base-Base interactions energy: -133.386 where: short stacking energy: -46.267 Base-Backbone interact. energy: -0.664 local terms energy: -70.531141 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -11.307 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: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -174.832378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.832378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.604007 (E_RNA) where: Base-Base interactions energy: -115.560 where: short stacking energy: -39.087 Base-Backbone interact. energy: 0.212 local terms energy: -62.922457 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -191.738035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.738035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.918501 (E_RNA) where: Base-Base interactions energy: -127.251 where: short stacking energy: -50.417 Base-Backbone interact. energy: -0.218 local terms energy: -64.449279 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -12.834 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -176.225239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.225239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.978471 (E_RNA) where: Base-Base interactions energy: -114.206 where: short stacking energy: -40.672 Base-Backbone interact. energy: 0.125 local terms energy: -65.356397 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -103.854283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.854283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.320939 (E_RNA) where: Base-Base interactions energy: -57.758 where: short stacking energy: -19.375 Base-Backbone interact. energy: -0.504 local terms energy: -53.058617 where: bonds (distance) C4'-P energy: -10.190 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 7.467 (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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -141.480884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.480884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.283301 (E_RNA) where: Base-Base interactions energy: -85.653 where: short stacking energy: -39.481 Base-Backbone interact. energy: -0.276 local terms energy: -64.881376 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -244.582588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.582588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.806387 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.494 local terms energy: -81.273974 where: bonds (distance) C4'-P energy: -7.762 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -198.575308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.575308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.984598 (E_RNA) where: Base-Base interactions energy: -132.625 where: short stacking energy: -46.311 Base-Backbone interact. energy: -0.157 local terms energy: -66.202602 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -203.983492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.983492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077278 (E_RNA) where: Base-Base interactions energy: -131.434 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.804 local terms energy: -71.928939 where: bonds (distance) C4'-P energy: -14.130 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -14.521 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.094 (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: 3 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -200.625246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.625246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.782243 (E_RNA) where: Base-Base interactions energy: -124.893 where: short stacking energy: -50.915 Base-Backbone interact. energy: -0.096 local terms energy: -75.793228 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -183.634829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.634829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.987722 (E_RNA) where: Base-Base interactions energy: -125.207 where: short stacking energy: -44.219 Base-Backbone interact. energy: 0.664 local terms energy: -60.893877 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -182.558955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.558955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.325292 (E_RNA) where: Base-Base interactions energy: -120.794 where: short stacking energy: -51.663 Base-Backbone interact. energy: -0.945 local terms energy: -63.389451 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -148.511284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.511284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.749191 (E_RNA) where: Base-Base interactions energy: -95.973 where: short stacking energy: -33.173 Base-Backbone interact. energy: -0.487 local terms energy: -60.307435 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -9.759 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 7.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -134.231746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.231746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.256379 (E_RNA) where: Base-Base interactions energy: -79.814 where: short stacking energy: -30.811 Base-Backbone interact. energy: -0.152 local terms energy: -59.290100 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -241.332077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.332077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.656101 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -70.629 Base-Backbone interact. energy: -0.237 local terms energy: -81.166760 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -16.416 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: 7 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -210.926476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.926476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.225044 (E_RNA) where: Base-Base interactions energy: -139.294 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.352 local terms energy: -71.968142 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -11.335 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -204.555942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.555942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.787163 (E_RNA) where: Base-Base interactions energy: -138.186 where: short stacking energy: -47.386 Base-Backbone interact. energy: 0.568 local terms energy: -68.290094 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -203.499950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.499950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.784692 (E_RNA) where: Base-Base interactions energy: -132.447 where: short stacking energy: -49.689 Base-Backbone interact. energy: -0.833 local terms energy: -70.640243 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -198.764140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.764140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.498713 (E_RNA) where: Base-Base interactions energy: -131.457 where: short stacking energy: -58.728 Base-Backbone interact. energy: 1.155 local terms energy: -69.197478 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -11.994 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -164.882617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.882617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.890012 (E_RNA) where: Base-Base interactions energy: -118.160 where: short stacking energy: -47.724 Base-Backbone interact. energy: -0.852 local terms energy: -52.765305 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -9.474 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -7.208 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -134.279784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.279784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.175312 (E_RNA) where: Base-Base interactions energy: -90.414 where: short stacking energy: -39.047 Base-Backbone interact. energy: -1.078 local terms energy: -52.870494 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -3.463 tors. eta vs tors. theta energy: -8.010 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -138.688074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.688074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.167213 (E_RNA) where: Base-Base interactions energy: -92.871 where: short stacking energy: -32.637 Base-Backbone interact. energy: -0.851 local terms energy: -51.536070 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -9.425 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -235.322375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.322375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.350736 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.309 local terms energy: -74.162787 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -218.832325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.832325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.936557 (E_RNA) where: Base-Base interactions energy: -139.923 where: short stacking energy: -57.096 Base-Backbone interact. energy: -0.536 local terms energy: -78.477186 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -209.642400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.642400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.956857 (E_RNA) where: Base-Base interactions energy: -133.435 where: short stacking energy: -49.548 Base-Backbone interact. energy: 0.673 local terms energy: -77.194465 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -199.626379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.626379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.797558 (E_RNA) where: Base-Base interactions energy: -127.865 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.132 local terms energy: -71.800394 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -192.914883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.914883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.328726 (E_RNA) where: Base-Base interactions energy: -127.009 where: short stacking energy: -43.900 Base-Backbone interact. energy: 0.612 local terms energy: -68.083818 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -199.386965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.386965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.948845 (E_RNA) where: Base-Base interactions energy: -131.803 where: short stacking energy: -44.619 Base-Backbone interact. energy: -1.152 local terms energy: -66.993538 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -14.592 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: 1 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -136.918060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.918060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.680740 (E_RNA) where: Base-Base interactions energy: -85.199 where: short stacking energy: -25.240 Base-Backbone interact. energy: -0.596 local terms energy: -54.522706 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -153.482179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.482179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.246808 (E_RNA) where: Base-Base interactions energy: -101.008 where: short stacking energy: -37.817 Base-Backbone interact. energy: -0.413 local terms energy: -55.677192 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -13.324 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -243.449241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.449241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.750379 (E_RNA) where: Base-Base interactions energy: -160.538 where: short stacking energy: -71.526 Base-Backbone interact. energy: 0.002 local terms energy: -83.214389 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -17.768 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: 7 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -207.739399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.739399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455545 (E_RNA) where: Base-Base interactions energy: -129.431 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.253 local terms energy: -78.771413 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -12.436 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -203.870751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.870751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.028019 (E_RNA) where: Base-Base interactions energy: -135.711 where: short stacking energy: -53.999 Base-Backbone interact. energy: -0.222 local terms energy: -68.094309 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -205.889089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.889089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.340069 (E_RNA) where: Base-Base interactions energy: -137.483 where: short stacking energy: -54.472 Base-Backbone interact. energy: -0.419 local terms energy: -68.438462 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -3.393 tors. eta vs tors. theta energy: -13.281 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: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -189.461083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.461083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.518912 (E_RNA) where: Base-Base interactions energy: -135.319 where: short stacking energy: -50.711 Base-Backbone interact. energy: -0.945 local terms energy: -53.461269 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -5.827 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -177.665028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.665028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.918913 (E_RNA) where: Base-Base interactions energy: -112.816 where: short stacking energy: -38.661 Base-Backbone interact. energy: -1.040 local terms energy: -64.062872 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -153.707321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.707321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.745226 (E_RNA) where: Base-Base interactions energy: -106.645 where: short stacking energy: -39.590 Base-Backbone interact. energy: 0.035 local terms energy: -50.341465 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -121.074880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.074880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.350489 (E_RNA) where: Base-Base interactions energy: -78.715 where: short stacking energy: -27.097 Base-Backbone interact. energy: 2.254 local terms energy: -50.456418 where: bonds (distance) C4'-P energy: -8.696 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -12.201 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -5.329 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -228.123526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.123526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.257534 (E_RNA) where: Base-Base interactions energy: -148.188 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.436 local terms energy: -79.633117 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -212.757423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.757423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.938045 (E_RNA) where: Base-Base interactions energy: -146.835 where: short stacking energy: -63.833 Base-Backbone interact. energy: 2.082 local terms energy: -68.184411 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -13.971 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -207.584208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.584208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.107407 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -52.601 Base-Backbone interact. energy: -0.324 local terms energy: -73.791726 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -11.930 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: 8 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -192.373744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.373744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.562813 (E_RNA) where: Base-Base interactions energy: -136.124 where: short stacking energy: -39.152 Base-Backbone interact. energy: 4.048 local terms energy: -60.816825 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.189 (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: 3 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -194.213048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.213048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.879008 (E_RNA) where: Base-Base interactions energy: -131.804 where: short stacking energy: -51.887 Base-Backbone interact. energy: -0.082 local terms energy: -62.992890 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -7.424 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -181.338342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.338342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.510264 (E_RNA) where: Base-Base interactions energy: -120.298 where: short stacking energy: -43.585 Base-Backbone interact. energy: -0.904 local terms energy: -60.307572 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -9.417 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -152.405578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.405578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.933075 (E_RNA) where: Base-Base interactions energy: -87.685 where: short stacking energy: -30.470 Base-Backbone interact. energy: -1.196 local terms energy: -69.052133 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -98.091635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.091635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.323352 (E_RNA) where: Base-Base interactions energy: -58.527 where: short stacking energy: -21.185 Base-Backbone interact. energy: -2.151 local terms energy: -46.929452 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -10.901 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: 0.391 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -225.521110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.521110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.790369 (E_RNA) where: Base-Base interactions energy: -147.990 where: short stacking energy: -61.361 Base-Backbone interact. energy: -0.579 local terms energy: -77.221550 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -15.319 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -210.345965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.345965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.443754 (E_RNA) where: Base-Base interactions energy: -137.906 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.309 local terms energy: -73.245696 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -206.133761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.133761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.884504 (E_RNA) where: Base-Base interactions energy: -132.839 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.351 local terms energy: -73.694665 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -193.784439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.784439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484653 (E_RNA) where: Base-Base interactions energy: -134.649 where: short stacking energy: -45.993 Base-Backbone interact. energy: -0.712 local terms energy: -60.217095 where: bonds (distance) C4'-P energy: -8.067 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -9.855 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -188.675833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.675833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.055629 (E_RNA) where: Base-Base interactions energy: -122.571 where: short stacking energy: -41.457 Base-Backbone interact. energy: -0.651 local terms energy: -65.833753 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -189.730325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.730325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.139617 (E_RNA) where: Base-Base interactions energy: -118.309 where: short stacking energy: -42.958 Base-Backbone interact. energy: -0.066 local terms energy: -72.764076 where: bonds (distance) C4'-P energy: -10.756 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -155.733517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.733517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.167504 (E_RNA) where: Base-Base interactions energy: -97.513 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.334 local terms energy: -61.812639 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -95.696167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.696167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.262935 (E_RNA) where: Base-Base interactions energy: -56.896 where: short stacking energy: -21.258 Base-Backbone interact. energy: -0.685 local terms energy: -49.377616 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 10.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -241.802632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.802632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.950412 (E_RNA) where: Base-Base interactions energy: -163.560 where: short stacking energy: -67.441 Base-Backbone interact. energy: -1.254 local terms energy: -77.269213 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -17.281 Dist. restrs. and SS energy: 0.148 (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: 4 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -210.962585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.962585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.377137 (E_RNA) where: Base-Base interactions energy: -140.170 where: short stacking energy: -62.266 Base-Backbone interact. energy: 0.258 local terms energy: -72.464506 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -201.516195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.516195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.000044 (E_RNA) where: Base-Base interactions energy: -131.211 where: short stacking energy: -53.099 Base-Backbone interact. energy: -0.482 local terms energy: -70.307854 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -11.279 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -12.872 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: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -201.695874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.695874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.821012 (E_RNA) where: Base-Base interactions energy: -133.263 where: short stacking energy: -46.935 Base-Backbone interact. energy: -1.381 local terms energy: -67.177123 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -12.288 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -12.303 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -194.186082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.186082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.433197 (E_RNA) where: Base-Base interactions energy: -134.270 where: short stacking energy: -46.651 Base-Backbone interact. energy: -1.364 local terms energy: -60.298688 where: bonds (distance) C4'-P energy: -11.299 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -10.889 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 1.247 (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: 3 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -190.199607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.199607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.580434 (E_RNA) where: Base-Base interactions energy: -128.222 where: short stacking energy: -49.587 Base-Backbone interact. energy: -0.468 local terms energy: -62.890517 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -167.088830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.088830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.082471 (E_RNA) where: Base-Base interactions energy: -111.829 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.975 local terms energy: -58.690747 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 3.994 (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: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -145.422169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.422169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.109607 (E_RNA) where: Base-Base interactions energy: -94.754 where: short stacking energy: -31.357 Base-Backbone interact. energy: -0.382 local terms energy: -55.700748 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -10.440 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -238.954675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.954675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.042477 (E_RNA) where: Base-Base interactions energy: -156.488 where: short stacking energy: -67.209 Base-Backbone interact. energy: 0.060 local terms energy: -82.614870 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -212.254336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.254336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.392769 (E_RNA) where: Base-Base interactions energy: -142.918 where: short stacking energy: -54.794 Base-Backbone interact. energy: -0.454 local terms energy: -69.020528 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -15.034 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: 5 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -214.385554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.385554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.772424 (E_RNA) where: Base-Base interactions energy: -136.545 where: short stacking energy: -53.746 Base-Backbone interact. energy: 1.588 local terms energy: -80.012929 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -199.893489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.893489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.137270 (E_RNA) where: Base-Base interactions energy: -128.344 where: short stacking energy: -52.682 Base-Backbone interact. energy: -0.467 local terms energy: -71.348985 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -12.454 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -199.690168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.690168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.789910 (E_RNA) where: Base-Base interactions energy: -134.762 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.254 local terms energy: -64.773434 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -11.217 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -188.025845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.025845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.916103 (E_RNA) where: Base-Base interactions energy: -128.175 where: short stacking energy: -48.018 Base-Backbone interact. energy: -1.872 local terms energy: -60.193256 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -11.087 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -148.960232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.960232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.661208 (E_RNA) where: Base-Base interactions energy: -97.760 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.022 local terms energy: -53.673728 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -141.065920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.065920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.583398 (E_RNA) where: Base-Base interactions energy: -90.725 where: short stacking energy: -28.789 Base-Backbone interact. energy: -0.278 local terms energy: -56.316694 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -5.542 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -244.075440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.075440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.198245 (E_RNA) where: Base-Base interactions energy: -159.366 where: short stacking energy: -73.712 Base-Backbone interact. energy: -0.685 local terms energy: -84.147674 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -214.744817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.621648 (E_RNA) where: Base-Base interactions energy: -139.190 where: short stacking energy: -54.361 Base-Backbone interact. energy: 0.418 local terms energy: -76.849598 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -10.051 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -213.628960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.628960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.783099 (E_RNA) where: Base-Base interactions energy: -131.109 where: short stacking energy: -51.039 Base-Backbone interact. energy: -0.707 local terms energy: -83.234616 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -200.349304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.349304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.475251 (E_RNA) where: Base-Base interactions energy: -134.466 where: short stacking energy: -48.565 Base-Backbone interact. energy: -0.233 local terms energy: -65.776299 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -191.882831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.882831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.215928 (E_RNA) where: Base-Base interactions energy: -130.450 where: short stacking energy: -49.012 Base-Backbone interact. energy: -0.543 local terms energy: -61.223212 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -160.089678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.089678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.831979 (E_RNA) where: Base-Base interactions energy: -106.285 where: short stacking energy: -31.513 Base-Backbone interact. energy: -0.516 local terms energy: -57.810215 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -179.250747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.250747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.214565 (E_RNA) where: Base-Base interactions energy: -116.926 where: short stacking energy: -38.901 Base-Backbone interact. energy: -1.763 local terms energy: -61.725531 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -141.723193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.723193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.640495 (E_RNA) where: Base-Base interactions energy: -104.131 where: short stacking energy: -32.435 Base-Backbone interact. energy: 0.252 local terms energy: -45.249101 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -238.077937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.077937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.234036 (E_RNA) where: Base-Base interactions energy: -161.026 where: short stacking energy: -76.234 Base-Backbone interact. energy: -0.305 local terms energy: -76.902493 where: bonds (distance) C4'-P energy: -12.050 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -19.954 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: 360 Temperature: 0.964286 Total energy: -219.779793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.779793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.792889 (E_RNA) where: Base-Base interactions energy: -143.535 where: short stacking energy: -55.460 Base-Backbone interact. energy: 0.206 local terms energy: -76.637670 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.013 (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: 4 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -212.519464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.519464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.840506 (E_RNA) where: Base-Base interactions energy: -141.656 where: short stacking energy: -57.316 Base-Backbone interact. energy: -0.173 local terms energy: -72.064831 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -7.217 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -16.222 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -193.277784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.277784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.541274 (E_RNA) where: Base-Base interactions energy: -129.414 where: short stacking energy: -49.563 Base-Backbone interact. energy: -0.169 local terms energy: -63.958925 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -12.597 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: 7 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -194.205571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.205571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.829139 (E_RNA) where: Base-Base interactions energy: -133.085 where: short stacking energy: -56.370 Base-Backbone interact. energy: -0.719 local terms energy: -61.025224 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -11.581 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: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -160.289435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.289435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.138839 (E_RNA) where: Base-Base interactions energy: -105.605 where: short stacking energy: -30.089 Base-Backbone interact. energy: -0.996 local terms energy: -58.563740 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -172.696432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.696432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.520717 (E_RNA) where: Base-Base interactions energy: -114.510 where: short stacking energy: -37.685 Base-Backbone interact. energy: -1.425 local terms energy: -59.103918 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -141.496220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.496220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.650593 (E_RNA) where: Base-Base interactions energy: -105.941 where: short stacking energy: -45.755 Base-Backbone interact. energy: -0.429 local terms energy: -48.406183 where: bonds (distance) C4'-P energy: -12.512 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -5.262 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -242.309874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.309874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.357280 (E_RNA) where: Base-Base interactions energy: -160.345 where: short stacking energy: -68.900 Base-Backbone interact. energy: -0.553 local terms energy: -82.400544 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -216.602050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.602050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.962798 (E_RNA) where: Base-Base interactions energy: -141.565 where: short stacking energy: -63.534 Base-Backbone interact. energy: -0.482 local terms energy: -74.992458 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 0.361 (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: 5 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -205.172200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.172200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.710780 (E_RNA) where: Base-Base interactions energy: -134.601 where: short stacking energy: -44.845 Base-Backbone interact. energy: -0.715 local terms energy: -72.924673 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -11.995 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -200.103240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.103240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.421031 (E_RNA) where: Base-Base interactions energy: -135.957 where: short stacking energy: -55.416 Base-Backbone interact. energy: -0.467 local terms energy: -66.996661 where: bonds (distance) C4'-P energy: -12.446 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -11.668 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -192.636343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.636343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.926235 (E_RNA) where: Base-Base interactions energy: -129.255 where: short stacking energy: -44.820 Base-Backbone interact. energy: -1.160 local terms energy: -62.511041 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -12.652 flat angles P-C4'-P energy: -3.471 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -173.086710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.086710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.274644 (E_RNA) where: Base-Base interactions energy: -114.745 where: short stacking energy: -43.855 Base-Backbone interact. energy: 0.094 local terms energy: -59.623803 where: bonds (distance) C4'-P energy: -12.275 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -9.703 Dist. restrs. and SS energy: 1.188 (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: 1 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -140.456056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.456056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.581082 (E_RNA) where: Base-Base interactions energy: -85.117 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.883 local terms energy: -60.580215 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -122.590155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.590155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.897682 (E_RNA) where: Base-Base interactions energy: -86.879 where: short stacking energy: -29.241 Base-Backbone interact. energy: 1.087 local terms energy: -43.689337 where: bonds (distance) C4'-P energy: -5.086 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -1.382 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -238.384549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.384549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436357 (E_RNA) where: Base-Base interactions energy: -157.620 where: short stacking energy: -69.272 Base-Backbone interact. energy: -0.350 local terms energy: -80.466330 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -19.464 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: 4 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -215.567255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.567255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.945474 (E_RNA) where: Base-Base interactions energy: -142.119 where: short stacking energy: -52.805 Base-Backbone interact. energy: -0.528 local terms energy: -73.298555 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -11.327 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: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -195.741138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.741138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.569843 (E_RNA) where: Base-Base interactions energy: -130.611 where: short stacking energy: -52.645 Base-Backbone interact. energy: -0.104 local terms energy: -68.854662 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -209.896706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.896706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.143326 (E_RNA) where: Base-Base interactions energy: -141.059 where: short stacking energy: -49.416 Base-Backbone interact. energy: -1.189 local terms energy: -69.336958 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -12.177 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -172.931714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.931714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.164756 (E_RNA) where: Base-Base interactions energy: -113.766 where: short stacking energy: -49.598 Base-Backbone interact. energy: -0.947 local terms energy: -62.678987 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -191.349518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.349518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.308436 (E_RNA) where: Base-Base interactions energy: -128.872 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.656 local terms energy: -62.780972 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -13.167 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -11.328 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: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -162.720745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.720745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.382385 (E_RNA) where: Base-Base interactions energy: -111.897 where: short stacking energy: -35.797 Base-Backbone interact. energy: -0.171 local terms energy: -52.314020 where: bonds (distance) C4'-P energy: -8.361 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -120.245789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.245789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.090314 (E_RNA) where: Base-Base interactions energy: -82.195 where: short stacking energy: -18.411 Base-Backbone interact. energy: -1.291 local terms energy: -45.264784 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -10.210 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -241.811144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.811144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.224031 (E_RNA) where: Base-Base interactions energy: -157.725 where: short stacking energy: -74.280 Base-Backbone interact. energy: 0.031 local terms energy: -85.207936 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.413 (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: 3 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -216.780118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.780118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.327780 (E_RNA) where: Base-Base interactions energy: -142.995 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.201 local terms energy: -74.236487 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.548 (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: 4 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -207.139913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.139913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.243168 (E_RNA) where: Base-Base interactions energy: -138.249 where: short stacking energy: -53.675 Base-Backbone interact. energy: 0.523 local terms energy: -69.517121 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -11.211 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: 5 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -211.440926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.440926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.943019 (E_RNA) where: Base-Base interactions energy: -131.682 where: short stacking energy: -48.688 Base-Backbone interact. energy: 0.009 local terms energy: -80.269561 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -14.824 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: 8 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -181.912766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.912766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.252636 (E_RNA) where: Base-Base interactions energy: -119.069 where: short stacking energy: -45.996 Base-Backbone interact. energy: -1.141 local terms energy: -64.043011 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 2.340 (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: 7 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -186.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.635288 (E_RNA) where: Base-Base interactions energy: -116.155 where: short stacking energy: -41.222 Base-Backbone interact. energy: -0.384 local terms energy: -71.096506 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -10.595 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -10.898 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -149.410187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.410187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.927211 (E_RNA) where: Base-Base interactions energy: -100.730 where: short stacking energy: -37.141 Base-Backbone interact. energy: -0.316 local terms energy: -54.880988 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -12.223 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -106.500929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.500929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.448290 (E_RNA) where: Base-Base interactions energy: -69.164 where: short stacking energy: -24.983 Base-Backbone interact. energy: -0.583 local terms energy: -47.441845 where: bonds (distance) C4'-P energy: -8.762 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.741 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -250.233846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.233846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.477633 (E_RNA) where: Base-Base interactions energy: -163.562 where: short stacking energy: -75.947 Base-Backbone interact. energy: -0.423 local terms energy: -86.506925 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -207.944084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.944084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.048779 (E_RNA) where: Base-Base interactions energy: -135.321 where: short stacking energy: -56.014 Base-Backbone interact. energy: 0.394 local terms energy: -73.375493 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -221.403446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.403446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.823031 (E_RNA) where: Base-Base interactions energy: -146.088 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.968 local terms energy: -75.176205 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -13.181 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -201.371257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.371257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512800 (E_RNA) where: Base-Base interactions energy: -138.968 where: short stacking energy: -51.890 Base-Backbone interact. energy: 1.463 local terms energy: -64.007744 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -205.907851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.907851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.098404 (E_RNA) where: Base-Base interactions energy: -137.396 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.702 local terms energy: -68.000200 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -151.749148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.749148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.645007 (E_RNA) where: Base-Base interactions energy: -107.631 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.908 local terms energy: -49.106116 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -157.443212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.443212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.038615 (E_RNA) where: Base-Base interactions energy: -95.909 where: short stacking energy: -39.401 Base-Backbone interact. energy: -1.011 local terms energy: -63.160870 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -11.161 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -101.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.086214 (E_RNA) where: Base-Base interactions energy: -69.718 where: short stacking energy: -15.120 Base-Backbone interact. energy: -0.648 local terms energy: -41.274432 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -6.981 flat angles C4'-P-C4' energy: -13.270 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -0.882 Dist. restrs. and SS energy: 10.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -240.504766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.504766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.691933 (E_RNA) where: Base-Base interactions energy: -153.884 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.297 local terms energy: -86.511451 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -225.089988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.089988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.432625 (E_RNA) where: Base-Base interactions energy: -147.901 where: short stacking energy: -53.919 Base-Backbone interact. energy: -0.817 local terms energy: -76.715141 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -208.703597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.703597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.810848 (E_RNA) where: Base-Base interactions energy: -139.068 where: short stacking energy: -55.481 Base-Backbone interact. energy: -0.266 local terms energy: -69.476779 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -13.218 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: 365 Temperature: 1.092857 Total energy: -202.188320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.188320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.333120 (E_RNA) where: Base-Base interactions energy: -138.600 where: short stacking energy: -50.681 Base-Backbone interact. energy: -0.646 local terms energy: -64.239128 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -198.493531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.493531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.717932 (E_RNA) where: Base-Base interactions energy: -127.395 where: short stacking energy: -54.662 Base-Backbone interact. energy: -0.532 local terms energy: -70.790664 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -155.400167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.400167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.463493 (E_RNA) where: Base-Base interactions energy: -106.322 where: short stacking energy: -33.923 Base-Backbone interact. energy: -0.743 local terms energy: -51.398068 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -11.501 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -168.452726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.452726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.229121 (E_RNA) where: Base-Base interactions energy: -102.389 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.832 local terms energy: -68.008177 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -60.286365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -60.286365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.700178 (E_RNA) where: Base-Base interactions energy: -34.668 where: short stacking energy: -7.144 Base-Backbone interact. energy: 2.582 local terms energy: -39.367395 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: 6.378 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -248.818090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.818090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.864078 (E_RNA) where: Base-Base interactions energy: -165.140 where: short stacking energy: -77.008 Base-Backbone interact. energy: -0.724 local terms energy: -84.019679 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -212.376933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.376933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064136 (E_RNA) where: Base-Base interactions energy: -141.137 where: short stacking energy: -55.717 Base-Backbone interact. energy: 0.009 local terms energy: -73.349561 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -206.005836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.005836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.378806 (E_RNA) where: Base-Base interactions energy: -132.731 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.521 local terms energy: -73.777076 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.373 (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: 3 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -206.664353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.664353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.844813 (E_RNA) where: Base-Base interactions energy: -135.107 where: short stacking energy: -55.745 Base-Backbone interact. energy: 1.327 local terms energy: -73.064606 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -12.811 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: 4 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -173.381138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.381138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.692882 (E_RNA) where: Base-Base interactions energy: -110.032 where: short stacking energy: -46.551 Base-Backbone interact. energy: -0.429 local terms energy: -66.232144 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -11.219 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -173.759592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.759592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.766141 (E_RNA) where: Base-Base interactions energy: -110.800 where: short stacking energy: -48.250 Base-Backbone interact. energy: -0.234 local terms energy: -67.950510 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -153.989801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.989801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.365275 (E_RNA) where: Base-Base interactions energy: -112.270 where: short stacking energy: -45.228 Base-Backbone interact. energy: -0.509 local terms energy: -47.211193 where: bonds (distance) C4'-P energy: -9.175 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -62.546434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.546434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.824673 (E_RNA) where: Base-Base interactions energy: -34.571 where: short stacking energy: -21.704 Base-Backbone interact. energy: -0.600 local terms energy: -41.652809 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 14.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -229.811852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.811852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.878188 (E_RNA) where: Base-Base interactions energy: -149.714 where: short stacking energy: -60.990 Base-Backbone interact. energy: 0.102 local terms energy: -80.992497 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.066 (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: 367 Temperature: 0.964286 Total energy: -205.368194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.368194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.560558 (E_RNA) where: Base-Base interactions energy: -138.389 where: short stacking energy: -51.777 Base-Backbone interact. energy: -0.532 local terms energy: -67.173503 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -14.620 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -213.070334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.070334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.375653 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -52.936 Base-Backbone interact. energy: -1.608 local terms energy: -65.554345 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -216.666160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.666160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.953758 (E_RNA) where: Base-Base interactions energy: -141.032 where: short stacking energy: -55.291 Base-Backbone interact. energy: -0.427 local terms energy: -75.494575 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -16.461 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: 4 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -164.976199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.976199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.747804 (E_RNA) where: Base-Base interactions energy: -113.259 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.446 local terms energy: -56.885592 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -10.106 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -171.579867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.579867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.475374 (E_RNA) where: Base-Base interactions energy: -113.398 where: short stacking energy: -37.771 Base-Backbone interact. energy: 0.709 local terms energy: -59.967079 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -166.117381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.117381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.441603 (E_RNA) where: Base-Base interactions energy: -118.334 where: short stacking energy: -48.954 Base-Backbone interact. energy: -0.386 local terms energy: -56.945299 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -10.442 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: 8.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -82.339087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.339087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.095003 (E_RNA) where: Base-Base interactions energy: -48.164 where: short stacking energy: -23.598 Base-Backbone interact. energy: -0.446 local terms energy: -49.485405 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 15.756 (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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -226.598084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.598084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.367969 (E_RNA) where: Base-Base interactions energy: -153.290 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.727 local terms energy: -73.399986 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -212.343437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.343437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.420830 (E_RNA) where: Base-Base interactions energy: -134.723 where: short stacking energy: -51.881 Base-Backbone interact. energy: -0.523 local terms energy: -78.401545 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -218.758652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.758652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.856638 (E_RNA) where: Base-Base interactions energy: -148.410 where: short stacking energy: -62.651 Base-Backbone interact. energy: -0.330 local terms energy: -70.116041 where: bonds (distance) C4'-P energy: -12.061 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -209.767007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.767007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.895611 (E_RNA) where: Base-Base interactions energy: -127.971 where: short stacking energy: -44.384 Base-Backbone interact. energy: -0.884 local terms energy: -81.040485 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -15.450 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -179.228772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.228772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.591344 (E_RNA) where: Base-Base interactions energy: -118.134 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.662 local terms energy: -62.795752 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -14.005 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -12.478 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -163.975924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.975924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.850078 (E_RNA) where: Base-Base interactions energy: -107.350 where: short stacking energy: -33.359 Base-Backbone interact. energy: 1.138 local terms energy: -63.215209 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -156.706897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.706897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.182143 (E_RNA) where: Base-Base interactions energy: -117.625 where: short stacking energy: -37.899 Base-Backbone interact. energy: 0.027 local terms energy: -47.825447 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -4.659 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.242 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -83.043216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.043216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.481041 (E_RNA) where: Base-Base interactions energy: -43.951 where: short stacking energy: -21.766 Base-Backbone interact. energy: -0.589 local terms energy: -52.088481 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -231.406838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.406838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.597400 (E_RNA) where: Base-Base interactions energy: -153.606 where: short stacking energy: -68.175 Base-Backbone interact. energy: -0.679 local terms energy: -77.311821 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -222.864250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.532543 (E_RNA) where: Base-Base interactions energy: -149.843 where: short stacking energy: -62.536 Base-Backbone interact. energy: -0.487 local terms energy: -73.202557 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -213.275854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.275854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.409707 (E_RNA) where: Base-Base interactions energy: -139.562 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.528 local terms energy: -73.319397 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -186.958924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.958924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.379904 (E_RNA) where: Base-Base interactions energy: -127.629 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.348 local terms energy: -60.402299 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -8.753 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: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -195.953316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.953316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.968400 (E_RNA) where: Base-Base interactions energy: -133.104 where: short stacking energy: -46.229 Base-Backbone interact. energy: -1.187 local terms energy: -62.718689 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -166.821230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.821230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.492109 (E_RNA) where: Base-Base interactions energy: -107.211 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.240 local terms energy: -65.084918 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -181.156363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.156363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.403266 (E_RNA) where: Base-Base interactions energy: -121.743 where: short stacking energy: -45.621 Base-Backbone interact. energy: -0.606 local terms energy: -63.078783 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -89.749292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.749292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.404793 (E_RNA) where: Base-Base interactions energy: -60.352 where: short stacking energy: -25.296 Base-Backbone interact. energy: 5.627 local terms energy: -48.679544 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 13.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -220.671353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.671353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.918988 (E_RNA) where: Base-Base interactions energy: -144.642 where: short stacking energy: -56.953 Base-Backbone interact. energy: 0.212 local terms energy: -77.009011 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -225.740863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.740863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.210386 (E_RNA) where: Base-Base interactions energy: -149.598 where: short stacking energy: -66.331 Base-Backbone interact. energy: -0.136 local terms energy: -76.476413 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -17.966 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: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -204.994809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.994809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.253819 (E_RNA) where: Base-Base interactions energy: -137.345 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.423 local terms energy: -71.202382 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.717 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -184.930966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.930966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.053008 (E_RNA) where: Base-Base interactions energy: -127.686 where: short stacking energy: -49.924 Base-Backbone interact. energy: 1.411 local terms energy: -61.777415 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -11.566 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -199.667236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.667236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.921257 (E_RNA) where: Base-Base interactions energy: -132.705 where: short stacking energy: -46.458 Base-Backbone interact. energy: -0.772 local terms energy: -66.444639 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -11.915 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -152.925857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.925857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.777821 (E_RNA) where: Base-Base interactions energy: -97.287 where: short stacking energy: -29.943 Base-Backbone interact. energy: -0.461 local terms energy: -58.252321 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -178.096144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.096144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.371980 (E_RNA) where: Base-Base interactions energy: -117.554 where: short stacking energy: -44.564 Base-Backbone interact. energy: -0.133 local terms energy: -64.685103 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -13.610 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -63.568761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.568761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.498694 (E_RNA) where: Base-Base interactions energy: -38.153 where: short stacking energy: -11.944 Base-Backbone interact. energy: 4.231 local terms energy: -47.197832 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: 3.390 Dist. restrs. and SS energy: 16.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -229.130444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.130444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.281966 (E_RNA) where: Base-Base interactions energy: -151.393 where: short stacking energy: -67.381 Base-Backbone interact. energy: -0.724 local terms energy: -77.165632 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -226.861748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.861748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.878769 (E_RNA) where: Base-Base interactions energy: -147.559 where: short stacking energy: -60.610 Base-Backbone interact. energy: -0.250 local terms energy: -79.069758 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -215.113610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.113610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.811271 (E_RNA) where: Base-Base interactions energy: -141.021 where: short stacking energy: -62.751 Base-Backbone interact. energy: -0.502 local terms energy: -75.942044 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -209.337427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.337427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.564750 (E_RNA) where: Base-Base interactions energy: -138.564 where: short stacking energy: -48.075 Base-Backbone interact. energy: -0.233 local terms energy: -70.768552 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -11.641 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: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -184.150326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.150326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.899616 (E_RNA) where: Base-Base interactions energy: -118.479 where: short stacking energy: -43.797 Base-Backbone interact. energy: 0.135 local terms energy: -67.157450 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -180.698996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.698996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.867000 (E_RNA) where: Base-Base interactions energy: -120.913 where: short stacking energy: -57.512 Base-Backbone interact. energy: 0.468 local terms energy: -63.421426 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -140.347303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.347303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.613682 (E_RNA) where: Base-Base interactions energy: -91.441 where: short stacking energy: -24.643 Base-Backbone interact. energy: -0.188 local terms energy: -56.468607 where: bonds (distance) C4'-P energy: -11.356 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -73.883835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.883835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.114547 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -15.340 Base-Backbone interact. energy: -0.564 local terms energy: -54.295090 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: 1.570 Dist. restrs. and SS energy: 14.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -228.059079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.059079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.213630 (E_RNA) where: Base-Base interactions energy: -154.922 where: short stacking energy: -72.253 Base-Backbone interact. energy: -1.507 local terms energy: -71.784466 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -223.157835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.157835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.474537 (E_RNA) where: Base-Base interactions energy: -145.687 where: short stacking energy: -61.965 Base-Backbone interact. energy: 1.482 local terms energy: -79.269418 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -14.962 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -218.998005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.998005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.078027 (E_RNA) where: Base-Base interactions energy: -147.486 where: short stacking energy: -56.368 Base-Backbone interact. energy: -0.768 local terms energy: -71.998207 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -194.618912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.618912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.753272 (E_RNA) where: Base-Base interactions energy: -123.649 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.427 local terms energy: -70.676828 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -190.697082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.697082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.977760 (E_RNA) where: Base-Base interactions energy: -123.885 where: short stacking energy: -46.096 Base-Backbone interact. energy: -0.390 local terms energy: -66.702197 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -10.236 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -170.510540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.510540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.211704 (E_RNA) where: Base-Base interactions energy: -116.815 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.546 local terms energy: -55.075500 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -11.430 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 1.701 (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: 2 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -149.653680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.653680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.456997 (E_RNA) where: Base-Base interactions energy: -95.814 where: short stacking energy: -26.285 Base-Backbone interact. energy: -0.121 local terms energy: -57.522015 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -5.256 Dist. restrs. and SS energy: 3.803 (S_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: 372 Temperature: 1.350000 Total energy: -81.921808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.921808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.656466 (E_RNA) where: Base-Base interactions energy: -52.791 where: short stacking energy: -27.950 Base-Backbone interact. energy: -0.834 local terms energy: -44.192282 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -13.757 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: 2.520 Dist. restrs. and SS energy: 15.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -222.845624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.845624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.011907 (E_RNA) where: Base-Base interactions energy: -146.677 where: short stacking energy: -56.912 Base-Backbone interact. energy: -0.626 local terms energy: -75.709073 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -217.809951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.809951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.922100 (E_RNA) where: Base-Base interactions energy: -145.501 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.488 local terms energy: -71.932514 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -14.300 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: 7 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -210.327128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.327128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.478084 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -55.559 Base-Backbone interact. energy: -0.548 local terms energy: -72.369111 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -198.464988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.464988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.680354 (E_RNA) where: Base-Base interactions energy: -124.258 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.954 local terms energy: -73.468126 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -14.333 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -179.190219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.190219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.753787 (E_RNA) where: Base-Base interactions energy: -114.880 where: short stacking energy: -45.803 Base-Backbone interact. energy: -0.071 local terms energy: -65.307059 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.564 (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: 2 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -158.270169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.270169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.302485 (E_RNA) where: Base-Base interactions energy: -99.377 where: short stacking energy: -34.472 Base-Backbone interact. energy: -0.283 local terms energy: -63.029370 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -161.996644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.996644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.920574 (E_RNA) where: Base-Base interactions energy: -109.601 where: short stacking energy: -37.820 Base-Backbone interact. energy: -0.740 local terms energy: -54.821623 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -9.501 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 2.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -80.707917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.707917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.938202 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -2.969 Base-Backbone interact. energy: -0.880 local terms energy: -50.538199 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: 4.738 Dist. restrs. and SS energy: 12.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -216.785637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.785637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.017340 (E_RNA) where: Base-Base interactions energy: -143.656 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.295 local terms energy: -73.261232 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -11.130 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -204.858018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.858018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.637865 (E_RNA) where: Base-Base interactions energy: -134.323 where: short stacking energy: -53.258 Base-Backbone interact. energy: -0.605 local terms energy: -72.745601 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -198.772542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.772542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.293257 (E_RNA) where: Base-Base interactions energy: -130.847 where: short stacking energy: -49.779 Base-Backbone interact. energy: 0.740 local terms energy: -69.186021 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -12.835 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: 7 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -205.395389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.395389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.537360 (E_RNA) where: Base-Base interactions energy: -132.765 where: short stacking energy: -53.947 Base-Backbone interact. energy: -0.720 local terms energy: -72.052846 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -185.948589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.948589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.053272 (E_RNA) where: Base-Base interactions energy: -128.247 where: short stacking energy: -54.469 Base-Backbone interact. energy: -0.282 local terms energy: -58.806129 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -12.134 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -166.182268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.182268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.614395 (E_RNA) where: Base-Base interactions energy: -116.449 where: short stacking energy: -39.941 Base-Backbone interact. energy: -0.033 local terms energy: -54.219853 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -171.590758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.590758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.245789 (E_RNA) where: Base-Base interactions energy: -116.416 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.789 local terms energy: -56.040776 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -4.343 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -68.740244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.740244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.059440 (E_RNA) where: Base-Base interactions energy: -38.749 where: short stacking energy: -16.968 Base-Backbone interact. energy: 1.088 local terms energy: -42.782705 where: bonds (distance) C4'-P energy: -11.360 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -10.198 flat angles P-C4'-P energy: -7.895 tors. eta vs tors. theta energy: 3.450 Dist. restrs. and SS energy: 11.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -204.467850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.467850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.673986 (E_RNA) where: Base-Base interactions energy: -138.739 where: short stacking energy: -53.646 Base-Backbone interact. energy: -0.166 local terms energy: -65.769130 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -10.212 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: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -210.931852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.931852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.420841 (E_RNA) where: Base-Base interactions energy: -135.644 where: short stacking energy: -57.059 Base-Backbone interact. energy: 1.407 local terms energy: -79.696861 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -204.624603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.624603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.999938 (E_RNA) where: Base-Base interactions energy: -126.695 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.823 local terms energy: -77.481642 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -12.009 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: 375 Temperature: 1.092857 Total energy: -194.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.212353 (E_RNA) where: Base-Base interactions energy: -135.866 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.551 local terms energy: -58.795767 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -7.174 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: -9.642 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -180.865544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.865544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.803680 (E_RNA) where: Base-Base interactions energy: -129.227 where: short stacking energy: -50.608 Base-Backbone interact. energy: 0.031 local terms energy: -56.475062 where: bonds (distance) C4'-P energy: -5.947 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -170.937089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.937089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.124064 (E_RNA) where: Base-Base interactions energy: -116.939 where: short stacking energy: -41.712 Base-Backbone interact. energy: -0.683 local terms energy: -57.030273 where: bonds (distance) C4'-P energy: -10.538 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -182.697345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.697345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.657076 (E_RNA) where: Base-Base interactions energy: -116.539 where: short stacking energy: -41.649 Base-Backbone interact. energy: -0.120 local terms energy: -71.347252 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -81.620345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.620345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.986168 (E_RNA) where: Base-Base interactions energy: -32.890 where: short stacking energy: -19.297 Base-Backbone interact. energy: -2.519 local terms energy: -56.577093 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 10.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -238.657242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.657242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.907258 (E_RNA) where: Base-Base interactions energy: -153.019 where: short stacking energy: -65.556 Base-Backbone interact. energy: -1.062 local terms energy: -88.287809 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -212.945187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.945187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.215449 (E_RNA) where: Base-Base interactions energy: -143.173 where: short stacking energy: -60.412 Base-Backbone interact. energy: -0.385 local terms energy: -69.657156 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -206.672691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.672691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.705406 (E_RNA) where: Base-Base interactions energy: -138.702 where: short stacking energy: -54.842 Base-Backbone interact. energy: -0.924 local terms energy: -67.163211 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -212.912282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.912282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.102598 (E_RNA) where: Base-Base interactions energy: -143.016 where: short stacking energy: -59.441 Base-Backbone interact. energy: -0.596 local terms energy: -69.491088 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -16.086 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: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -166.277149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.277149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.364124 (E_RNA) where: Base-Base interactions energy: -114.571 where: short stacking energy: -45.202 Base-Backbone interact. energy: -0.671 local terms energy: -53.571453 where: bonds (distance) C4'-P energy: -8.447 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -173.626497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.626497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.611624 (E_RNA) where: Base-Base interactions energy: -115.206 where: short stacking energy: -43.589 Base-Backbone interact. energy: -0.185 local terms energy: -65.002229 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.782 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -150.232111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.232111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.314030 (E_RNA) where: Base-Base interactions energy: -93.550 where: short stacking energy: -43.161 Base-Backbone interact. energy: -0.361 local terms energy: -62.402851 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -84.740334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.740334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.329171 (E_RNA) where: Base-Base interactions energy: -48.073 where: short stacking energy: -13.730 Base-Backbone interact. energy: -0.263 local terms energy: -46.993704 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -3.199 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -218.588270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.588270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.856597 (E_RNA) where: Base-Base interactions energy: -151.202 where: short stacking energy: -62.198 Base-Backbone interact. energy: -1.231 local terms energy: -69.822795 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -212.670950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.670950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.808705 (E_RNA) where: Base-Base interactions energy: -138.763 where: short stacking energy: -60.870 Base-Backbone interact. energy: -0.252 local terms energy: -73.793342 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -12.391 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: 5 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -205.565284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.565284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.393988 (E_RNA) where: Base-Base interactions energy: -130.023 where: short stacking energy: -43.975 Base-Backbone interact. energy: -0.533 local terms energy: -78.307721 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -182.205163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.205163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.008907 (E_RNA) where: Base-Base interactions energy: -116.652 where: short stacking energy: -46.328 Base-Backbone interact. energy: -0.436 local terms energy: -66.948601 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 1.804 (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: 7 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -192.594705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.594705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.938268 (E_RNA) where: Base-Base interactions energy: -128.664 where: short stacking energy: -53.441 Base-Backbone interact. energy: 0.320 local terms energy: -64.594232 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -160.443236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.443236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.602320 (E_RNA) where: Base-Base interactions energy: -109.950 where: short stacking energy: -45.033 Base-Backbone interact. energy: -0.406 local terms energy: -53.246156 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -169.370199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.370199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.849617 (E_RNA) where: Base-Base interactions energy: -107.296 where: short stacking energy: -34.570 Base-Backbone interact. energy: -0.369 local terms energy: -66.185155 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -10.820 Dist. restrs. and SS energy: 4.479 (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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -62.821621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.821621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.117052 (E_RNA) where: Base-Base interactions energy: -37.566 where: short stacking energy: -15.407 Base-Backbone interact. energy: 0.365 local terms energy: -38.915483 where: bonds (distance) C4'-P energy: -12.008 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -5.346 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: 5.519 Dist. restrs. and SS energy: 13.295 (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: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -221.311212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.311212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.510887 (E_RNA) where: Base-Base interactions energy: -139.973 where: short stacking energy: -54.635 Base-Backbone interact. energy: -1.194 local terms energy: -81.449288 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -209.196130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.196130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.375286 (E_RNA) where: Base-Base interactions energy: -138.303 where: short stacking energy: -51.444 Base-Backbone interact. energy: -0.265 local terms energy: -70.806658 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -209.016811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.016811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.133839 (E_RNA) where: Base-Base interactions energy: -137.802 where: short stacking energy: -45.806 Base-Backbone interact. energy: -0.722 local terms energy: -70.610083 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -13.381 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: 8 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -181.678712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.678712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.997808 (E_RNA) where: Base-Base interactions energy: -113.143 where: short stacking energy: -34.362 Base-Backbone interact. energy: -0.727 local terms energy: -68.127776 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -6.743 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -189.551186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.551186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.461584 (E_RNA) where: Base-Base interactions energy: -128.939 where: short stacking energy: -60.405 Base-Backbone interact. energy: -0.226 local terms energy: -66.396888 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -6.084 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -187.545499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.545499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.639286 (E_RNA) where: Base-Base interactions energy: -133.758 where: short stacking energy: -47.566 Base-Backbone interact. energy: -0.554 local terms energy: -54.327348 where: bonds (distance) C4'-P energy: -6.794 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -186.567741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.567741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.632694 (E_RNA) where: Base-Base interactions energy: -117.353 where: short stacking energy: -46.660 Base-Backbone interact. energy: -0.436 local terms energy: -72.844061 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -78.178774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.178774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.997536 (E_RNA) where: Base-Base interactions energy: -47.600 where: short stacking energy: -30.888 Base-Backbone interact. energy: -0.509 local terms energy: -52.888034 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 22.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -227.462230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.462230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.508043 (E_RNA) where: Base-Base interactions energy: -152.107 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.904 local terms energy: -74.496224 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -14.471 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -220.036533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.036533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.128165 (E_RNA) where: Base-Base interactions energy: -151.212 where: short stacking energy: -54.344 Base-Backbone interact. energy: -1.730 local terms energy: -67.329438 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -212.288877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.288877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.593427 (E_RNA) where: Base-Base interactions energy: -135.399 where: short stacking energy: -48.883 Base-Backbone interact. energy: -0.552 local terms energy: -76.641776 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -180.051749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.051749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.805884 (E_RNA) where: Base-Base interactions energy: -116.665 where: short stacking energy: -37.941 Base-Backbone interact. energy: -0.670 local terms energy: -66.074513 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -187.222288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.222288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.781759 (E_RNA) where: Base-Base interactions energy: -122.084 where: short stacking energy: -42.161 Base-Backbone interact. energy: -1.164 local terms energy: -64.533852 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -8.880 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -185.509740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.509740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.856927 (E_RNA) where: Base-Base interactions energy: -130.094 where: short stacking energy: -46.605 Base-Backbone interact. energy: 0.289 local terms energy: -56.052173 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -9.046 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -157.291736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.291736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.384310 (E_RNA) where: Base-Base interactions energy: -114.854 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.376 local terms energy: -49.343023 where: bonds (distance) C4'-P energy: -7.629 bonds (distance) P-C4' energy: -11.293 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 7.093 (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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -64.015757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -64.015757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.234753 (E_RNA) where: Base-Base interactions energy: -32.756 where: short stacking energy: -8.312 Base-Backbone interact. energy: -0.106 local terms energy: -42.372882 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: 3.466 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -217.740990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.740990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.040120 (E_RNA) where: Base-Base interactions energy: -138.813 where: short stacking energy: -48.282 Base-Backbone interact. energy: -1.257 local terms energy: -78.298043 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -209.307264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.307264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470674 (E_RNA) where: Base-Base interactions energy: -143.153 where: short stacking energy: -58.285 Base-Backbone interact. energy: -0.644 local terms energy: -65.713484 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -209.107878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.107878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.827015 (E_RNA) where: Base-Base interactions energy: -143.298 where: short stacking energy: -55.955 Base-Backbone interact. energy: -0.353 local terms energy: -66.965841 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -216.237277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.237277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.391675 (E_RNA) where: Base-Base interactions energy: -138.676 where: short stacking energy: -60.584 Base-Backbone interact. energy: -0.598 local terms energy: -77.117600 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.007 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -196.615459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.615459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.213153 (E_RNA) where: Base-Base interactions energy: -125.314 where: short stacking energy: -49.181 Base-Backbone interact. energy: -0.533 local terms energy: -71.366925 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -13.942 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -180.561196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.561196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.421345 (E_RNA) where: Base-Base interactions energy: -113.883 where: short stacking energy: -39.439 Base-Backbone interact. energy: 0.675 local terms energy: -68.234287 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -158.985621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.985621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.591403 (E_RNA) where: Base-Base interactions energy: -97.570 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.033 local terms energy: -65.988295 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -8.844 Dist. restrs. and SS energy: 4.606 (S_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: 380 Temperature: 1.350000 Total energy: -67.498991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.498991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.679132 (E_RNA) where: Base-Base interactions energy: -42.229 where: short stacking energy: -20.982 Base-Backbone interact. energy: -0.810 local terms energy: -42.639983 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 18.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -214.585144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.585144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.094302 (E_RNA) where: Base-Base interactions energy: -144.120 where: short stacking energy: -58.737 Base-Backbone interact. energy: -0.984 local terms energy: -69.990561 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -213.961928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.961928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.425375 (E_RNA) where: Base-Base interactions energy: -137.234 where: short stacking energy: -55.869 Base-Backbone interact. energy: -0.245 local terms energy: -76.946347 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -207.584407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.584407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.696299 (E_RNA) where: Base-Base interactions energy: -136.856 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.338 local terms energy: -71.579824 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -17.706 Dist. restrs. and SS energy: 0.112 (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: 3 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -205.238364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.238364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.450235 (E_RNA) where: Base-Base interactions energy: -134.881 where: short stacking energy: -54.105 Base-Backbone interact. energy: 0.642 local terms energy: -71.211274 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -187.722942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.722942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.759983 (E_RNA) where: Base-Base interactions energy: -121.089 where: short stacking energy: -46.147 Base-Backbone interact. energy: -0.917 local terms energy: -66.754059 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -175.023241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.023241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.912183 (E_RNA) where: Base-Base interactions energy: -114.690 where: short stacking energy: -40.956 Base-Backbone interact. energy: -0.718 local terms energy: -60.504284 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -162.340236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.340236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.423890 (E_RNA) where: Base-Base interactions energy: -104.953 where: short stacking energy: -49.552 Base-Backbone interact. energy: 0.831 local terms energy: -62.121585 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -59.356232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.356232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.223974 (E_RNA) where: Base-Base interactions energy: -31.374 where: short stacking energy: -12.721 Base-Backbone interact. energy: -0.365 local terms energy: -36.484452 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -3.509 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 8.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -213.451708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.451708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.482844 (E_RNA) where: Base-Base interactions energy: -138.715 where: short stacking energy: -54.698 Base-Backbone interact. energy: -1.198 local terms energy: -75.540095 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.971 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -203.427182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.427182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.601363 (E_RNA) where: Base-Base interactions energy: -130.371 where: short stacking energy: -51.777 Base-Backbone interact. energy: -0.376 local terms energy: -72.854410 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -213.289479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.289479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.362550 (E_RNA) where: Base-Base interactions energy: -139.555 where: short stacking energy: -49.432 Base-Backbone interact. energy: -0.519 local terms energy: -73.288350 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -211.842892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.842892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.971776 (E_RNA) where: Base-Base interactions energy: -138.890 where: short stacking energy: -65.704 Base-Backbone interact. energy: -0.293 local terms energy: -76.616003 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -14.295 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -180.633557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.633557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.242203 (E_RNA) where: Base-Base interactions energy: -126.980 where: short stacking energy: -46.089 Base-Backbone interact. energy: -0.479 local terms energy: -54.072982 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -7.943 flat angles C4'-P-C4' energy: -8.787 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -182.859185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.859185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.069734 (E_RNA) where: Base-Base interactions energy: -127.598 where: short stacking energy: -43.366 Base-Backbone interact. energy: 0.201 local terms energy: -57.006022 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -3.377 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -143.408677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.408677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.549272 (E_RNA) where: Base-Base interactions energy: -94.669 where: short stacking energy: -38.910 Base-Backbone interact. energy: 1.004 local terms energy: -55.109548 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -9.965 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -79.288494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.288494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.974816 (E_RNA) where: Base-Base interactions energy: -36.544 where: short stacking energy: -11.000 Base-Backbone interact. energy: -0.498 local terms energy: -53.933137 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 11.686 (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: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -212.416630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.416630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.685557 (E_RNA) where: Base-Base interactions energy: -140.362 where: short stacking energy: -54.113 Base-Backbone interact. energy: 2.024 local terms energy: -74.346920 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -10.796 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -219.344682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.344682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.821432 (E_RNA) where: Base-Base interactions energy: -145.765 where: short stacking energy: -62.099 Base-Backbone interact. energy: 2.612 local terms energy: -76.668367 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -14.975 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -198.644445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.644445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.258060 (E_RNA) where: Base-Base interactions energy: -124.810 where: short stacking energy: -43.359 Base-Backbone interact. energy: -0.442 local terms energy: -74.005607 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -11.570 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: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -208.433008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.433008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.192370 (E_RNA) where: Base-Base interactions energy: -142.476 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.838 local terms energy: -65.981378 where: bonds (distance) C4'-P energy: -9.250 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -172.416831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.416831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.553905 (E_RNA) where: Base-Base interactions energy: -107.899 where: short stacking energy: -36.564 Base-Backbone interact. energy: 1.055 local terms energy: -68.039704 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -9.219 Dist. restrs. and SS energy: 1.137 (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: 8 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -174.104350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.104350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.537515 (E_RNA) where: Base-Base interactions energy: -118.059 where: short stacking energy: -41.352 Base-Backbone interact. energy: 0.834 local terms energy: -58.312426 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -149.346074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.346074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.473335 (E_RNA) where: Base-Base interactions energy: -104.570 where: short stacking energy: -35.369 Base-Backbone interact. energy: -0.268 local terms energy: -49.488406 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -77.056636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.056636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.987328 (E_RNA) where: Base-Base interactions energy: -51.715 where: short stacking energy: -16.452 Base-Backbone interact. energy: -0.288 local terms energy: -38.221431 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -2.845 flat angles P-C4'-P energy: -2.811 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 12.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -216.907092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.907092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.349930 (E_RNA) where: Base-Base interactions energy: -137.001 where: short stacking energy: -55.103 Base-Backbone interact. energy: -0.236 local terms energy: -80.112946 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -13.455 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -193.449085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.449085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.163934 (E_RNA) where: Base-Base interactions energy: -131.794 where: short stacking energy: -49.112 Base-Backbone interact. energy: -0.649 local terms energy: -61.721749 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -224.617642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.617642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.881079 (E_RNA) where: Base-Base interactions energy: -145.047 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.410 local terms energy: -79.423399 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -192.236445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.236445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.178300 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -44.203 Base-Backbone interact. energy: -0.280 local terms energy: -63.396521 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -12.526 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -12.211 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -188.037736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.037736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.311165 (E_RNA) where: Base-Base interactions energy: -124.207 where: short stacking energy: -40.322 Base-Backbone interact. energy: -0.658 local terms energy: -64.854080 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -12.262 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -170.073518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.073518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.728758 (E_RNA) where: Base-Base interactions energy: -112.909 where: short stacking energy: -37.151 Base-Backbone interact. energy: 1.491 local terms energy: -61.464229 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -13.891 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -145.328342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.328342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.795330 (E_RNA) where: Base-Base interactions energy: -99.197 where: short stacking energy: -36.040 Base-Backbone interact. energy: -0.301 local terms energy: -50.825951 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -7.390 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -97.232731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.232731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.622529 (E_RNA) where: Base-Base interactions energy: -56.791 where: short stacking energy: -24.866 Base-Backbone interact. energy: -1.696 local terms energy: -45.136009 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 6.390 (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: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -211.253601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.253601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.397723 (E_RNA) where: Base-Base interactions energy: -135.623 where: short stacking energy: -53.807 Base-Backbone interact. energy: -1.066 local terms energy: -74.708619 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -228.207543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.207543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.481288 (E_RNA) where: Base-Base interactions energy: -147.136 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.435 local terms energy: -80.909510 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -18.759 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: 3, replica: 5 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -212.357489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.357489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.548204 (E_RNA) where: Base-Base interactions energy: -140.529 where: short stacking energy: -49.522 Base-Backbone interact. energy: 0.141 local terms energy: -72.159400 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -16.057 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: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -196.768332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.768332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.904513 (E_RNA) where: Base-Base interactions energy: -135.832 where: short stacking energy: -53.645 Base-Backbone interact. energy: -0.052 local terms energy: -62.195785 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -8.408 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -189.678762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.678762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.967316 (E_RNA) where: Base-Base interactions energy: -121.528 where: short stacking energy: -39.694 Base-Backbone interact. energy: -0.349 local terms energy: -68.090621 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -11.440 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -152.483848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.483848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.200924 (E_RNA) where: Base-Base interactions energy: -102.507 where: short stacking energy: -38.734 Base-Backbone interact. energy: 0.415 local terms energy: -63.095640 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -10.037 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -131.099830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.099830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.665267 (E_RNA) where: Base-Base interactions energy: -81.199 where: short stacking energy: -27.203 Base-Backbone interact. energy: -0.511 local terms energy: -54.220150 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -2.623 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -122.369837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.369837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.657644 (E_RNA) where: Base-Base interactions energy: -70.696 where: short stacking energy: -25.143 Base-Backbone interact. energy: -0.204 local terms energy: -54.757953 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 3.288 (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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -238.793306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.793306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.856155 (E_RNA) where: Base-Base interactions energy: -154.279 where: short stacking energy: -68.923 Base-Backbone interact. energy: -0.521 local terms energy: -84.502112 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -204.346264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.346264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.679744 (E_RNA) where: Base-Base interactions energy: -130.309 where: short stacking energy: -51.373 Base-Backbone interact. energy: 0.486 local terms energy: -74.855883 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -210.499742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.499742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.004432 (E_RNA) where: Base-Base interactions energy: -141.636 where: short stacking energy: -54.783 Base-Backbone interact. energy: 4.859 local terms energy: -74.227269 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -14.398 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -192.661286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.661286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.540971 (E_RNA) where: Base-Base interactions energy: -123.128 where: short stacking energy: -48.689 Base-Backbone interact. energy: -1.356 local terms energy: -69.360342 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.880 (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: 4 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -199.150101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.150101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.445181 (E_RNA) where: Base-Base interactions energy: -133.740 where: short stacking energy: -51.409 Base-Backbone interact. energy: -0.188 local terms energy: -66.447759 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -9.873 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -191.747056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.747056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.880211 (E_RNA) where: Base-Base interactions energy: -137.148 where: short stacking energy: -47.752 Base-Backbone interact. energy: 0.616 local terms energy: -56.885267 where: bonds (distance) C4'-P energy: -7.509 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -10.667 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -142.178420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.178420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.373614 (E_RNA) where: Base-Base interactions energy: -90.192 where: short stacking energy: -43.250 Base-Backbone interact. energy: -0.315 local terms energy: -55.340355 where: bonds (distance) C4'-P energy: -11.432 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 3.195 (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: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -140.969596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.969596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.647495 (E_RNA) where: Base-Base interactions energy: -83.803 where: short stacking energy: -38.051 Base-Backbone interact. energy: -0.194 local terms energy: -60.650297 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -10.064 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: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -227.597516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.597516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.995386 (E_RNA) where: Base-Base interactions energy: -150.597 where: short stacking energy: -69.913 Base-Backbone interact. energy: -0.796 local terms energy: -77.246203 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -212.231929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.231929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.635194 (E_RNA) where: Base-Base interactions energy: -135.086 where: short stacking energy: -55.894 Base-Backbone interact. energy: -0.947 local terms energy: -76.603080 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -210.412819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.412819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.647308 (E_RNA) where: Base-Base interactions energy: -136.787 where: short stacking energy: -54.798 Base-Backbone interact. energy: -0.182 local terms energy: -73.678126 where: bonds (distance) C4'-P energy: -12.163 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -195.707696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.707696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.857293 (E_RNA) where: Base-Base interactions energy: -128.730 where: short stacking energy: -46.078 Base-Backbone interact. energy: -0.410 local terms energy: -67.717805 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -210.563352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.563352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.780941 (E_RNA) where: Base-Base interactions energy: -136.064 where: short stacking energy: -48.496 Base-Backbone interact. energy: -1.393 local terms energy: -73.324169 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -182.244295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.244295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.538510 (E_RNA) where: Base-Base interactions energy: -117.988 where: short stacking energy: -43.653 Base-Backbone interact. energy: -0.356 local terms energy: -64.232301 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -3.232 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -156.481508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.481508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.490831 (E_RNA) where: Base-Base interactions energy: -98.434 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.138 local terms energy: -60.112672 where: bonds (distance) C4'-P energy: -11.241 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -129.595056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.595056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.723899 (E_RNA) where: Base-Base interactions energy: -74.337 where: short stacking energy: -25.406 Base-Backbone interact. energy: -0.675 local terms energy: -60.005316 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -225.188454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.188454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.325627 (E_RNA) where: Base-Base interactions energy: -148.400 where: short stacking energy: -61.081 Base-Backbone interact. energy: 0.103 local terms energy: -77.184878 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -214.652089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.652089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.116405 (E_RNA) where: Base-Base interactions energy: -141.679 where: short stacking energy: -60.450 Base-Backbone interact. energy: -0.965 local terms energy: -72.639415 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -198.129924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.129924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.096953 (E_RNA) where: Base-Base interactions energy: -128.594 where: short stacking energy: -46.867 Base-Backbone interact. energy: -0.522 local terms energy: -71.673392 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -9.799 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -214.007010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.446007 (E_RNA) where: Base-Base interactions energy: -138.983 where: short stacking energy: -45.447 Base-Backbone interact. energy: -1.155 local terms energy: -74.308015 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -12.920 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -192.245891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.245891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.587299 (E_RNA) where: Base-Base interactions energy: -131.386 where: short stacking energy: -47.744 Base-Backbone interact. energy: 0.047 local terms energy: -62.675991 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -186.168259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.168259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.393311 (E_RNA) where: Base-Base interactions energy: -123.093 where: short stacking energy: -50.789 Base-Backbone interact. energy: 0.604 local terms energy: -65.519323 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -135.589629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.589629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.762552 (E_RNA) where: Base-Base interactions energy: -98.808 where: short stacking energy: -46.399 Base-Backbone interact. energy: -0.043 local terms energy: -47.422475 where: bonds (distance) C4'-P energy: -9.002 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -1.780 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 10.173 (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: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -150.704624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.704624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.798665 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -36.172 Base-Backbone interact. energy: 0.694 local terms energy: -62.588679 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -223.012712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.012712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.926790 (E_RNA) where: Base-Base interactions energy: -150.574 where: short stacking energy: -65.732 Base-Backbone interact. energy: -0.307 local terms energy: -73.045104 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -14.317 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: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -220.858362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.858362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.065502 (E_RNA) where: Base-Base interactions energy: -151.537 where: short stacking energy: -64.126 Base-Backbone interact. energy: -0.746 local terms energy: -69.310059 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -197.595451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.595451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.365201 (E_RNA) where: Base-Base interactions energy: -127.127 where: short stacking energy: -46.969 Base-Backbone interact. energy: -0.767 local terms energy: -70.470716 where: bonds (distance) C4'-P energy: -10.941 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -15.021 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -218.597075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.597075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.347173 (E_RNA) where: Base-Base interactions energy: -137.553 where: short stacking energy: -58.801 Base-Backbone interact. energy: -0.343 local terms energy: -81.451599 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -14.714 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -195.427122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.427122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.066358 (E_RNA) where: Base-Base interactions energy: -127.746 where: short stacking energy: -41.221 Base-Backbone interact. energy: -0.298 local terms energy: -68.642630 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -13.706 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -143.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.866715 (E_RNA) where: Base-Base interactions energy: -92.890 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.218 local terms energy: -52.199098 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: 0.303 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -188.388752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.388752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.752610 (E_RNA) where: Base-Base interactions energy: -124.414 where: short stacking energy: -49.452 Base-Backbone interact. energy: -1.335 local terms energy: -64.326854 where: bonds (distance) C4'-P energy: -8.654 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 1.364 (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: 389 Temperature: 1.350000 Total energy: -138.381842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.381842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.613161 (E_RNA) where: Base-Base interactions energy: -93.857 where: short stacking energy: -38.140 Base-Backbone interact. energy: -0.227 local terms energy: -53.278345 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -7.945 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -3.316 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -221.342196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.342196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.873602 (E_RNA) where: Base-Base interactions energy: -147.695 where: short stacking energy: -59.661 Base-Backbone interact. energy: -1.291 local terms energy: -72.887780 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -14.930 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: 3 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -230.034800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.034800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.313129 (E_RNA) where: Base-Base interactions energy: -160.043 where: short stacking energy: -75.342 Base-Backbone interact. energy: -0.355 local terms energy: -69.914968 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -9.773 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -16.281 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -224.569299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.569299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.698367 (E_RNA) where: Base-Base interactions energy: -146.224 where: short stacking energy: -60.504 Base-Backbone interact. energy: 0.361 local terms energy: -78.835443 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -191.422551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.422551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.212885 (E_RNA) where: Base-Base interactions energy: -122.305 where: short stacking energy: -48.951 Base-Backbone interact. energy: -0.728 local terms energy: -69.180415 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -189.239295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.239295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.499922 (E_RNA) where: Base-Base interactions energy: -127.207 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.473 local terms energy: -62.279059 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -12.235 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -158.069217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.069217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.105332 (E_RNA) where: Base-Base interactions energy: -108.469 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.473 local terms energy: -52.163517 where: bonds (distance) C4'-P energy: -9.587 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -8.267 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -130.045801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.045801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.124446 (E_RNA) where: Base-Base interactions energy: -90.520 where: short stacking energy: -33.903 Base-Backbone interact. energy: 0.501 local terms energy: -48.488573 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -7.577 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -177.005184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.005184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.297227 (E_RNA) where: Base-Base interactions energy: -117.707 where: short stacking energy: -43.688 Base-Backbone interact. energy: -1.222 local terms energy: -60.052117 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -224.315786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.315786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.468433 (E_RNA) where: Base-Base interactions energy: -145.963 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.949 local terms energy: -77.963641 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -227.921008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.921008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.965097 (E_RNA) where: Base-Base interactions energy: -153.042 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.260 local terms energy: -74.846380 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -229.713666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.713666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.896067 (E_RNA) where: Base-Base interactions energy: -155.701 where: short stacking energy: -65.747 Base-Backbone interact. energy: -0.409 local terms energy: -73.786477 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -195.860966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.860966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.282544 (E_RNA) where: Base-Base interactions energy: -126.478 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.783 local terms energy: -69.102826 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.422 (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: 4 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -176.120234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.120234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.327540 (E_RNA) where: Base-Base interactions energy: -113.440 where: short stacking energy: -49.971 Base-Backbone interact. energy: -0.796 local terms energy: -64.557563 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -148.655822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.655822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.693358 (E_RNA) where: Base-Base interactions energy: -93.763 where: short stacking energy: -34.356 Base-Backbone interact. energy: -0.230 local terms energy: -59.815512 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -11.654 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -8.975 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -141.194372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.194372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.642859 (E_RNA) where: Base-Base interactions energy: -96.328 where: short stacking energy: -24.793 Base-Backbone interact. energy: -1.106 local terms energy: -47.208740 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.649 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -176.696549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.696549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.683337 (E_RNA) where: Base-Base interactions energy: -112.546 where: short stacking energy: -45.319 Base-Backbone interact. energy: -1.027 local terms energy: -64.110075 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -9.854 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -235.805785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.805785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.576166 (E_RNA) where: Base-Base interactions energy: -151.387 where: short stacking energy: -70.532 Base-Backbone interact. energy: -0.191 local terms energy: -86.614285 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -19.970 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -232.454322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.454322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.717349 (E_RNA) where: Base-Base interactions energy: -154.647 where: short stacking energy: -63.862 Base-Backbone interact. energy: -0.666 local terms energy: -78.341951 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -193.057283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.057283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.354842 (E_RNA) where: Base-Base interactions energy: -132.620 where: short stacking energy: -49.358 Base-Backbone interact. energy: -0.770 local terms energy: -61.075374 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -209.352210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.352210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.449693 (E_RNA) where: Base-Base interactions energy: -134.577 where: short stacking energy: -53.000 Base-Backbone interact. energy: -0.587 local terms energy: -74.286148 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -174.275991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.275991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.437056 (E_RNA) where: Base-Base interactions energy: -114.064 where: short stacking energy: -45.961 Base-Backbone interact. energy: -0.007 local terms energy: -62.985640 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -131.436117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.436117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.675346 (E_RNA) where: Base-Base interactions energy: -85.253 where: short stacking energy: -26.264 Base-Backbone interact. energy: -1.005 local terms energy: -50.141228 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -9.716 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -171.041211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.041211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.773341 (E_RNA) where: Base-Base interactions energy: -110.182 where: short stacking energy: -39.106 Base-Backbone interact. energy: -1.378 local terms energy: -60.213589 where: bonds (distance) C4'-P energy: -5.480 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -135.915300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.915300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.942001 (E_RNA) where: Base-Base interactions energy: -80.380 where: short stacking energy: -29.976 Base-Backbone interact. energy: -0.390 local terms energy: -61.172472 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -227.436044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.436044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.026504 (E_RNA) where: Base-Base interactions energy: -148.316 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.165 local terms energy: -80.219828 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -215.907006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.907006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.283909 (E_RNA) where: Base-Base interactions energy: -139.510 where: short stacking energy: -57.264 Base-Backbone interact. energy: 0.061 local terms energy: -77.135903 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -196.354703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.354703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.683403 (E_RNA) where: Base-Base interactions energy: -131.674 where: short stacking energy: -43.674 Base-Backbone interact. energy: -0.380 local terms energy: -66.618550 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -197.183922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.183922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.777715 (E_RNA) where: Base-Base interactions energy: -133.730 where: short stacking energy: -54.784 Base-Backbone interact. energy: -0.386 local terms energy: -63.661579 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -10.287 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -167.781987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.781987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.919798 (E_RNA) where: Base-Base interactions energy: -103.445 where: short stacking energy: -45.815 Base-Backbone interact. energy: -0.895 local terms energy: -65.701076 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -11.251 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -10.931 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -175.514166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.514166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.083487 (E_RNA) where: Base-Base interactions energy: -111.877 where: short stacking energy: -38.177 Base-Backbone interact. energy: 0.150 local terms energy: -64.356538 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -131.642145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.642145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.942620 (E_RNA) where: Base-Base interactions energy: -80.787 where: short stacking energy: -38.097 Base-Backbone interact. energy: 0.069 local terms energy: -61.336471 where: bonds (distance) C4'-P energy: -10.070 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -113.564160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.564160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.900754 (E_RNA) where: Base-Base interactions energy: -71.695 where: short stacking energy: -30.812 Base-Backbone interact. energy: 0.467 local terms energy: -48.672759 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -3.647 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -236.946585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.946585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.225872 (E_RNA) where: Base-Base interactions energy: -155.149 where: short stacking energy: -74.379 Base-Backbone interact. energy: -0.474 local terms energy: -81.652529 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -212.802758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.802758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.276162 (E_RNA) where: Base-Base interactions energy: -139.298 where: short stacking energy: -57.750 Base-Backbone interact. energy: 1.199 local terms energy: -75.177027 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -10.530 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: 5 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -199.882501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.882501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256585 (E_RNA) where: Base-Base interactions energy: -126.588 where: short stacking energy: -49.366 Base-Backbone interact. energy: -0.453 local terms energy: -74.215692 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 1.374 (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: 394 Temperature: 1.092857 Total energy: -207.286504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.286504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.498594 (E_RNA) where: Base-Base interactions energy: -136.920 where: short stacking energy: -54.987 Base-Backbone interact. energy: -0.279 local terms energy: -71.869227 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -13.643 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -191.638426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.638426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.836500 (E_RNA) where: Base-Base interactions energy: -124.116 where: short stacking energy: -39.356 Base-Backbone interact. energy: -1.050 local terms energy: -67.130310 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -168.719900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.719900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.341763 (E_RNA) where: Base-Base interactions energy: -101.280 where: short stacking energy: -44.925 Base-Backbone interact. energy: -0.617 local terms energy: -72.357941 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -141.913416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.913416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.127675 (E_RNA) where: Base-Base interactions energy: -84.735 where: short stacking energy: -32.915 Base-Backbone interact. energy: -0.244 local terms energy: -60.149020 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -118.668887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.668887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.013004 (E_RNA) where: Base-Base interactions energy: -77.311 where: short stacking energy: -30.404 Base-Backbone interact. energy: -0.886 local terms energy: -47.438807 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -5.377 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -216.320098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.320098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.620423 (E_RNA) where: Base-Base interactions energy: -135.514 where: short stacking energy: -58.495 Base-Backbone interact. energy: -0.247 local terms energy: -80.859135 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -15.570 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: 5 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -204.585867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.585867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.192082 (E_RNA) where: Base-Base interactions energy: -130.826 where: short stacking energy: -45.174 Base-Backbone interact. energy: 0.706 local terms energy: -75.071299 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -16.067 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: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -203.216549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.216549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.224533 (E_RNA) where: Base-Base interactions energy: -141.196 where: short stacking energy: -57.333 Base-Backbone interact. energy: 1.126 local terms energy: -64.146783 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -204.292273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.292273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.360007 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -50.724 Base-Backbone interact. energy: -0.388 local terms energy: -68.415372 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.068 (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: 8 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -181.870774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.870774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.066214 (E_RNA) where: Base-Base interactions energy: -115.495 where: short stacking energy: -41.963 Base-Backbone interact. energy: -1.657 local terms energy: -65.004051 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -134.141094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.141094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.716846 (E_RNA) where: Base-Base interactions energy: -81.159 where: short stacking energy: -26.798 Base-Backbone interact. energy: 0.559 local terms energy: -60.374034 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -9.243 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -145.669117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.669117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.052215 (E_RNA) where: Base-Base interactions energy: -99.063 where: short stacking energy: -29.318 Base-Backbone interact. energy: -0.518 local terms energy: -57.329412 where: bonds (distance) C4'-P energy: -6.675 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -96.578179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.578179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.672472 (E_RNA) where: Base-Base interactions energy: -60.603 where: short stacking energy: -22.284 Base-Backbone interact. energy: -0.970 local terms energy: -53.441407 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 18.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -238.775508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.775508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.554085 (E_RNA) where: Base-Base interactions energy: -153.241 where: short stacking energy: -63.939 Base-Backbone interact. energy: -0.183 local terms energy: -86.546959 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -215.147377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.147377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.494012 (E_RNA) where: Base-Base interactions energy: -138.383 where: short stacking energy: -55.969 Base-Backbone interact. energy: -0.536 local terms energy: -76.575210 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -14.252 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: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -211.473751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.473751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.031544 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -49.839 Base-Backbone interact. energy: -0.766 local terms energy: -77.409469 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -190.003440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.003440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.648240 (E_RNA) where: Base-Base interactions energy: -119.751 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.419 local terms energy: -70.478659 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -172.265242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.265242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.459323 (E_RNA) where: Base-Base interactions energy: -108.240 where: short stacking energy: -38.344 Base-Backbone interact. energy: -0.678 local terms energy: -65.571771 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -160.284744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.284744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.174856 (E_RNA) where: Base-Base interactions energy: -102.300 where: short stacking energy: -52.387 Base-Backbone interact. energy: -0.077 local terms energy: -65.057494 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -137.893197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.893197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.693727 (E_RNA) where: Base-Base interactions energy: -88.300 where: short stacking energy: -30.271 Base-Backbone interact. energy: -0.274 local terms energy: -54.018311 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -1.403 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -143.209576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.209576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.977834 (E_RNA) where: Base-Base interactions energy: -100.241 where: short stacking energy: -39.304 Base-Backbone interact. energy: -0.458 local terms energy: -48.344784 where: bonds (distance) C4'-P energy: -8.745 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -230.205481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.825470 (E_RNA) where: Base-Base interactions energy: -146.432 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.182 local terms energy: -84.352499 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -220.741211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.741211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.197680 (E_RNA) where: Base-Base interactions energy: -145.700 where: short stacking energy: -62.303 Base-Backbone interact. energy: -1.193 local terms energy: -76.269552 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 0.456 (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: 5 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -205.766813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.766813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.878884 (E_RNA) where: Base-Base interactions energy: -130.090 where: short stacking energy: -49.891 Base-Backbone interact. energy: -0.793 local terms energy: -74.995372 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -192.149694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.149694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.430039 (E_RNA) where: Base-Base interactions energy: -130.780 where: short stacking energy: -48.953 Base-Backbone interact. energy: -0.759 local terms energy: -60.890254 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -182.440484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.440484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.799312 (E_RNA) where: Base-Base interactions energy: -119.224 where: short stacking energy: -51.688 Base-Backbone interact. energy: -0.191 local terms energy: -65.144746 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 1.359 (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: 1 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -157.336560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.336560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.138982 (E_RNA) where: Base-Base interactions energy: -96.717 where: short stacking energy: -38.278 Base-Backbone interact. energy: -0.371 local terms energy: -65.210391 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 3.802 (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: 2 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -130.648769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.648769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.985645 (E_RNA) where: Base-Base interactions energy: -87.970 where: short stacking energy: -15.326 Base-Backbone interact. energy: -0.324 local terms energy: -50.850535 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -11.841 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: 0.207 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -132.829152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.829152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.891005 (E_RNA) where: Base-Base interactions energy: -77.381 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.491 local terms energy: -59.486964 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -234.597975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.597975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.816475 (E_RNA) where: Base-Base interactions energy: -154.539 where: short stacking energy: -68.318 Base-Backbone interact. energy: 0.346 local terms energy: -80.872306 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.219 (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: 6 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -229.762939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.762939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.466806 (E_RNA) where: Base-Base interactions energy: -153.086 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.789 local terms energy: -76.863416 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.704 (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: 398 Temperature: 1.028571 Total energy: -202.416242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.416242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.122982 (E_RNA) where: Base-Base interactions energy: -139.578 where: short stacking energy: -54.559 Base-Backbone interact. energy: -0.913 local terms energy: -62.631852 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -12.295 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -189.252283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.252283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.665281 (E_RNA) where: Base-Base interactions energy: -118.822 where: short stacking energy: -49.835 Base-Backbone interact. energy: 0.182 local terms energy: -72.025868 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -13.513 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: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -165.798970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.798970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.968387 (E_RNA) where: Base-Base interactions energy: -113.117 where: short stacking energy: -42.861 Base-Backbone interact. energy: -0.227 local terms energy: -58.670421 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -6.833 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -12.433 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -160.278769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.278769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.912306 (E_RNA) where: Base-Base interactions energy: -104.603 where: short stacking energy: -35.595 Base-Backbone interact. energy: -0.585 local terms energy: -58.187374 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -140.349280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.349280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.512631 (E_RNA) where: Base-Base interactions energy: -82.058 where: short stacking energy: -24.794 Base-Backbone interact. energy: 0.431 local terms energy: -63.030353 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -147.902383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.902383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.832812 (E_RNA) where: Base-Base interactions energy: -97.872 where: short stacking energy: -34.913 Base-Backbone interact. energy: 2.469 local terms energy: -55.429241 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 2.930 (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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -248.383094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.383094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.534772 (E_RNA) where: Base-Base interactions energy: -159.276 where: short stacking energy: -72.021 Base-Backbone interact. energy: -0.362 local terms energy: -89.076393 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -213.818279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.818279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.137746 (E_RNA) where: Base-Base interactions energy: -139.696 where: short stacking energy: -50.307 Base-Backbone interact. energy: -0.455 local terms energy: -73.986737 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -13.905 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: 399 Temperature: 1.028571 Total energy: -192.832826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.832826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.183583 (E_RNA) where: Base-Base interactions energy: -127.209 where: short stacking energy: -45.811 Base-Backbone interact. energy: -0.890 local terms energy: -65.084535 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -8.964 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -198.514863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.514863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.929361 (E_RNA) where: Base-Base interactions energy: -140.421 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.613 local terms energy: -57.895071 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -13.594 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -166.310326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.310326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.935123 (E_RNA) where: Base-Base interactions energy: -105.446 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.408 local terms energy: -63.081051 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -162.391717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.391717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.548257 (E_RNA) where: Base-Base interactions energy: -105.541 where: short stacking energy: -39.582 Base-Backbone interact. energy: -0.461 local terms energy: -58.869099 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -11.071 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -130.044574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.044574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.756103 (E_RNA) where: Base-Base interactions energy: -89.208 where: short stacking energy: -28.154 Base-Backbone interact. energy: -0.251 local terms energy: -41.297321 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -0.145 flat angles P-C4'-P energy: -2.727 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -135.545333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.545333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.154247 (E_RNA) where: Base-Base interactions energy: -84.915 where: short stacking energy: -24.623 Base-Backbone interact. energy: 0.884 local terms energy: -54.122633 where: bonds (distance) C4'-P energy: -11.209 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 2.609 (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: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -242.065579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.065579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.132812 (E_RNA) where: Base-Base interactions energy: -160.942 where: short stacking energy: -73.508 Base-Backbone interact. energy: -0.589 local terms energy: -82.683945 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -207.789354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.789354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.817575 (E_RNA) where: Base-Base interactions energy: -146.455 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.919 local terms energy: -61.383386 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -197.946107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.946107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.256315 (E_RNA) where: Base-Base interactions energy: -129.760 where: short stacking energy: -47.405 Base-Backbone interact. energy: -0.799 local terms energy: -67.697515 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -199.237564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.237564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.584771 (E_RNA) where: Base-Base interactions energy: -130.605 where: short stacking energy: -49.318 Base-Backbone interact. energy: -0.634 local terms energy: -68.345479 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -10.812 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -156.382123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.382123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.122141 (E_RNA) where: Base-Base interactions energy: -101.534 where: short stacking energy: -33.607 Base-Backbone interact. energy: -0.941 local terms energy: -58.467839 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -4.155 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -148.124315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.124315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.563094 (E_RNA) where: Base-Base interactions energy: -94.346 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.527 local terms energy: -59.804687 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -141.147298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.147298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.112261 (E_RNA) where: Base-Base interactions energy: -90.897 where: short stacking energy: -31.044 Base-Backbone interact. energy: -0.359 local terms energy: -54.855878 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -2.795 Dist. restrs. and SS energy: 4.965 (S_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: 400 Temperature: 1.350000 Total energy: -102.752064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.752064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.185166 (E_RNA) where: Base-Base interactions energy: -66.352 where: short stacking energy: -28.000 Base-Backbone interact. energy: 1.723 local terms energy: -45.714551 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -6.968 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -3.454 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -234.424783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.424783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.626446 (E_RNA) where: Base-Base interactions energy: -153.671 where: short stacking energy: -65.416 Base-Backbone interact. energy: -0.351 local terms energy: -80.823417 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -207.017874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.017874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.430637 (E_RNA) where: Base-Base interactions energy: -133.209 where: short stacking energy: -46.496 Base-Backbone interact. energy: 0.443 local terms energy: -74.664857 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -203.138847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.138847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.210857 (E_RNA) where: Base-Base interactions energy: -135.141 where: short stacking energy: -48.514 Base-Backbone interact. energy: -0.471 local terms energy: -67.677716 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -10.636 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -194.226661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.226661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.821113 (E_RNA) where: Base-Base interactions energy: -133.262 where: short stacking energy: -50.707 Base-Backbone interact. energy: -0.441 local terms energy: -61.361263 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -12.086 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -152.566520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.566520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.998333 (E_RNA) where: Base-Base interactions energy: -97.389 where: short stacking energy: -35.915 Base-Backbone interact. energy: -1.042 local terms energy: -57.567513 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 3.432 (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: 401 Temperature: 1.221429 Total energy: -159.786528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.786528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.081436 (E_RNA) where: Base-Base interactions energy: -102.909 where: short stacking energy: -32.580 Base-Backbone interact. energy: -0.460 local terms energy: -59.097146 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -12.200 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -150.263022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.263022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.119278 (E_RNA) where: Base-Base interactions energy: -97.714 where: short stacking energy: -40.341 Base-Backbone interact. energy: -0.232 local terms energy: -56.295989 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -131.213239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.213239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.383501 (E_RNA) where: Base-Base interactions energy: -87.668 where: short stacking energy: -25.792 Base-Backbone interact. energy: 0.495 local terms energy: -52.210054 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -2.561 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: 402 Temperature: 0.900000 Total energy: -238.063297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.063297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.141922 (E_RNA) where: Base-Base interactions energy: -161.286 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.482 local terms energy: -76.537223 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -14.482 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -207.002124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.002124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.357430 (E_RNA) where: Base-Base interactions energy: -137.971 where: short stacking energy: -60.307 Base-Backbone interact. energy: -0.928 local terms energy: -68.969856 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.355 (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: 402 Temperature: 1.028571 Total energy: -201.800816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.800816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.020257 (E_RNA) where: Base-Base interactions energy: -133.246 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.137 local terms energy: -69.596099 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -197.325485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.325485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.441180 (E_RNA) where: Base-Base interactions energy: -136.602 where: short stacking energy: -51.529 Base-Backbone interact. energy: 0.100 local terms energy: -61.637353 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -3.991 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -129.786513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.786513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.595454 (E_RNA) where: Base-Base interactions energy: -76.210 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.461 local terms energy: -60.305558 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -156.461382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.461382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.687415 (E_RNA) where: Base-Base interactions energy: -93.386 where: short stacking energy: -33.578 Base-Backbone interact. energy: -0.207 local terms energy: -66.094007 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -10.881 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -123.656758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.656758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.657161 (E_RNA) where: Base-Base interactions energy: -76.905 where: short stacking energy: -32.057 Base-Backbone interact. energy: -0.338 local terms energy: -54.414454 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -9.621 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -127.152273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.152273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.950102 (E_RNA) where: Base-Base interactions energy: -86.362 where: short stacking energy: -30.932 Base-Backbone interact. energy: -0.348 local terms energy: -48.754823 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -8.552 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -235.057616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.057616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.170942 (E_RNA) where: Base-Base interactions energy: -157.588 where: short stacking energy: -66.823 Base-Backbone interact. energy: -0.425 local terms energy: -79.355409 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -214.848915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.848915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.021421 (E_RNA) where: Base-Base interactions energy: -139.472 where: short stacking energy: -57.028 Base-Backbone interact. energy: -0.465 local terms energy: -76.084566 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -201.874672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.874672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.134383 (E_RNA) where: Base-Base interactions energy: -135.179 where: short stacking energy: -49.690 Base-Backbone interact. energy: -0.233 local terms energy: -66.892970 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -11.352 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -180.999319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.999319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.864531 (E_RNA) where: Base-Base interactions energy: -111.791 where: short stacking energy: -36.594 Base-Backbone interact. energy: -0.150 local terms energy: -70.384906 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.865 (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: 8 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -158.928130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.928130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.013214 (E_RNA) where: Base-Base interactions energy: -107.696 where: short stacking energy: -36.149 Base-Backbone interact. energy: -0.581 local terms energy: -53.030207 where: bonds (distance) C4'-P energy: -9.988 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -133.551800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.551800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.248047 (E_RNA) where: Base-Base interactions energy: -81.573 where: short stacking energy: -38.040 Base-Backbone interact. energy: -0.546 local terms energy: -60.129124 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -147.095912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.095912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.217812 (E_RNA) where: Base-Base interactions energy: -97.974 where: short stacking energy: -41.678 Base-Backbone interact. energy: 0.193 local terms energy: -53.598863 where: bonds (distance) C4'-P energy: -11.608 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 4.122 (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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -107.168636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.168636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.197478 (E_RNA) where: Base-Base interactions energy: -66.830 where: short stacking energy: -21.136 Base-Backbone interact. energy: -0.107 local terms energy: -55.260336 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 15.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -232.171361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.171361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.413094 (E_RNA) where: Base-Base interactions energy: -148.938 where: short stacking energy: -60.233 Base-Backbone interact. energy: -0.485 local terms energy: -83.692702 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -196.554644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.554644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.794706 (E_RNA) where: Base-Base interactions energy: -126.657 where: short stacking energy: -48.177 Base-Backbone interact. energy: -0.545 local terms energy: -69.638292 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -11.478 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -15.115 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -209.798204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.798204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921430 (E_RNA) where: Base-Base interactions energy: -138.321 where: short stacking energy: -57.537 Base-Backbone interact. energy: -0.295 local terms energy: -71.305548 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -13.432 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: 6 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -193.504622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.504622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.517733 (E_RNA) where: Base-Base interactions energy: -132.151 where: short stacking energy: -53.605 Base-Backbone interact. energy: -0.084 local terms energy: -63.664025 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -13.018 Dist. restrs. and SS energy: 1.013 (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: 8 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -140.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.693684 (E_RNA) where: Base-Base interactions energy: -94.958 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.714 local terms energy: -46.628965 where: bonds (distance) C4'-P energy: -9.003 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -144.392209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.392209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.122220 (E_RNA) where: Base-Base interactions energy: -95.620 where: short stacking energy: -37.978 Base-Backbone interact. energy: -0.170 local terms energy: -53.331605 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -6.380 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 4.730 (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: 2 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -107.558797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.558797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.781837 (E_RNA) where: Base-Base interactions energy: -72.705 where: short stacking energy: -30.903 Base-Backbone interact. energy: 7.125 local terms energy: -51.828190 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -4.274 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -92.912570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.912570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.596836 (E_RNA) where: Base-Base interactions energy: -61.758 where: short stacking energy: -20.238 Base-Backbone interact. energy: -0.446 local terms energy: -40.160709 where: bonds (distance) C4'-P energy: -8.270 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -1.534 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -231.525199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.525199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.758782 (E_RNA) where: Base-Base interactions energy: -153.553 where: short stacking energy: -65.426 Base-Backbone interact. energy: -0.569 local terms energy: -77.896343 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.234 (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: 7 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -222.823805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.823805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.878780 (E_RNA) where: Base-Base interactions energy: -148.419 where: short stacking energy: -61.261 Base-Backbone interact. energy: 0.458 local terms energy: -74.930609 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -200.581384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.581384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.879055 (E_RNA) where: Base-Base interactions energy: -134.425 where: short stacking energy: -53.419 Base-Backbone interact. energy: -0.517 local terms energy: -65.936948 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -11.925 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -195.239637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.239637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.462439 (E_RNA) where: Base-Base interactions energy: -132.111 where: short stacking energy: -53.551 Base-Backbone interact. energy: -0.476 local terms energy: -63.269305 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -129.499247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.499247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.642437 (E_RNA) where: Base-Base interactions energy: -82.192 where: short stacking energy: -27.542 Base-Backbone interact. energy: -0.326 local terms energy: -53.308354 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -135.884497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.884497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.992833 (E_RNA) where: Base-Base interactions energy: -82.374 where: short stacking energy: -27.580 Base-Backbone interact. energy: 0.040 local terms energy: -59.681936 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -114.474662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.474662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.242437 (E_RNA) where: Base-Base interactions energy: -75.766 where: short stacking energy: -24.261 Base-Backbone interact. energy: 4.438 local terms energy: -53.979307 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -94.205705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.205705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.562047 (E_RNA) where: Base-Base interactions energy: -57.121 where: short stacking energy: -20.664 Base-Backbone interact. energy: -0.303 local terms energy: -44.138593 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -0.435 tors. eta vs tors. theta energy: 2.612 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -220.790733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.843738 (E_RNA) where: Base-Base interactions energy: -146.578 where: short stacking energy: -63.153 Base-Backbone interact. energy: -0.386 local terms energy: -73.956849 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -228.079383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.079383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.487375 (E_RNA) where: Base-Base interactions energy: -150.968 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.272 local terms energy: -77.247834 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -201.425356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.425356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.462137 (E_RNA) where: Base-Base interactions energy: -132.122 where: short stacking energy: -49.703 Base-Backbone interact. energy: -1.100 local terms energy: -70.074676 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -204.592217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.592217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.163027 (E_RNA) where: Base-Base interactions energy: -126.515 where: short stacking energy: -49.744 Base-Backbone interact. energy: 0.880 local terms energy: -79.528553 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -15.285 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: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -147.290744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.290744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.965937 (E_RNA) where: Base-Base interactions energy: -99.236 where: short stacking energy: -41.908 Base-Backbone interact. energy: -0.447 local terms energy: -53.409394 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -9.298 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -127.483270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.483270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.575586 (E_RNA) where: Base-Base interactions energy: -86.076 where: short stacking energy: -21.693 Base-Backbone interact. energy: -0.436 local terms energy: -48.831997 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -0.359 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -136.292142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.292142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.416074 (E_RNA) where: Base-Base interactions energy: -83.443 where: short stacking energy: -26.711 Base-Backbone interact. energy: -0.514 local terms energy: -55.459377 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -13.018 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -9.403 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -104.805330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.805330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.242641 (E_RNA) where: Base-Base interactions energy: -63.947 where: short stacking energy: -22.750 Base-Backbone interact. energy: -0.433 local terms energy: -49.863400 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -3.303 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -219.486785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.486785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.075408 (E_RNA) where: Base-Base interactions energy: -141.052 where: short stacking energy: -58.036 Base-Backbone interact. energy: -0.348 local terms energy: -78.675281 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -14.200 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -242.714542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.714542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.837415 (E_RNA) where: Base-Base interactions energy: -155.954 where: short stacking energy: -68.491 Base-Backbone interact. energy: -0.461 local terms energy: -86.742967 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -194.841497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.841497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.148501 (E_RNA) where: Base-Base interactions energy: -133.853 where: short stacking energy: -51.205 Base-Backbone interact. energy: 0.289 local terms energy: -61.584435 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -10.788 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -186.328624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.328624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.376523 (E_RNA) where: Base-Base interactions energy: -119.738 where: short stacking energy: -46.031 Base-Backbone interact. energy: -0.585 local terms energy: -68.053533 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -164.688458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.688458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.283666 (E_RNA) where: Base-Base interactions energy: -101.586 where: short stacking energy: -46.092 Base-Backbone interact. energy: -0.321 local terms energy: -71.645011 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -12.394 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -144.371145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.371145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.479035 (E_RNA) where: Base-Base interactions energy: -88.786 where: short stacking energy: -35.936 Base-Backbone interact. energy: -0.369 local terms energy: -63.324154 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -9.163 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -101.330348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.330348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.503499 (E_RNA) where: Base-Base interactions energy: -58.879 where: short stacking energy: -20.104 Base-Backbone interact. energy: -0.377 local terms energy: -53.112280 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: 0.303 Dist. restrs. and SS energy: 10.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -129.311221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.311221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.871994 (E_RNA) where: Base-Base interactions energy: -88.037 where: short stacking energy: -27.339 Base-Backbone interact. energy: 0.588 local terms energy: -47.423565 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: 0.280 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -235.782872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.782872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.027338 (E_RNA) where: Base-Base interactions energy: -149.439 where: short stacking energy: -67.916 Base-Backbone interact. energy: -0.528 local terms energy: -86.059798 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -15.923 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: 7 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -218.760731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.760731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.947726 (E_RNA) where: Base-Base interactions energy: -141.908 where: short stacking energy: -55.312 Base-Backbone interact. energy: -0.339 local terms energy: -76.699860 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -16.199 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: 5 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -204.504792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.504792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.030802 (E_RNA) where: Base-Base interactions energy: -134.082 where: short stacking energy: -52.445 Base-Backbone interact. energy: -0.880 local terms energy: -70.306949 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -16.230 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -192.903674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.903674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.541444 (E_RNA) where: Base-Base interactions energy: -123.549 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.287 local terms energy: -69.705846 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -9.175 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -142.696742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.696742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.554770 (E_RNA) where: Base-Base interactions energy: -100.143 where: short stacking energy: -40.163 Base-Backbone interact. energy: 0.089 local terms energy: -50.500663 where: bonds (distance) C4'-P energy: -5.629 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 7.858 (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: 2 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -144.171963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.171963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.308367 (E_RNA) where: Base-Base interactions energy: -88.825 where: short stacking energy: -35.334 Base-Backbone interact. energy: -0.246 local terms energy: -57.808837 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -9.319 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -139.664118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.664118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.320497 (E_RNA) where: Base-Base interactions energy: -88.159 where: short stacking energy: -35.855 Base-Backbone interact. energy: -0.433 local terms energy: -55.963421 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -11.962 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -6.465 Dist. restrs. and SS energy: 4.656 (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: 408 Temperature: 1.350000 Total energy: -106.522903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.522903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.430823 (E_RNA) where: Base-Base interactions energy: -76.384 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.318 local terms energy: -43.727869 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -8.464 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -2.473 Dist. restrs. and SS energy: 13.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -236.860984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.860984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.927500 (E_RNA) where: Base-Base interactions energy: -151.745 where: short stacking energy: -62.402 Base-Backbone interact. energy: -0.655 local terms energy: -84.527011 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -17.840 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -223.648212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.648212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.184408 (E_RNA) where: Base-Base interactions energy: -145.635 where: short stacking energy: -63.422 Base-Backbone interact. energy: 1.284 local terms energy: -79.833840 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -197.500370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.500370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.642185 (E_RNA) where: Base-Base interactions energy: -133.584 where: short stacking energy: -51.176 Base-Backbone interact. energy: -0.691 local terms energy: -63.366759 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -10.729 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -208.450776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.450776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.676805 (E_RNA) where: Base-Base interactions energy: -135.247 where: short stacking energy: -58.163 Base-Backbone interact. energy: -0.727 local terms energy: -72.702560 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -8.587 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: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -150.929053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.929053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.935658 (E_RNA) where: Base-Base interactions energy: -103.596 where: short stacking energy: -46.831 Base-Backbone interact. energy: -0.014 local terms energy: -52.326294 where: bonds (distance) C4'-P energy: -3.008 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -10.520 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -149.856446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.856446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.122077 (E_RNA) where: Base-Base interactions energy: -90.904 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.469 local terms energy: -64.748404 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -131.976982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.976982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.180353 (E_RNA) where: Base-Base interactions energy: -97.766 where: short stacking energy: -39.302 Base-Backbone interact. energy: -0.299 local terms energy: -38.305309 where: bonds (distance) C4'-P energy: -8.022 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -94.819778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.819778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.240540 (E_RNA) where: Base-Base interactions energy: -71.035 where: short stacking energy: -27.670 Base-Backbone interact. energy: -0.046 local terms energy: -38.675344 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -5.752 flat angles C4'-P-C4' energy: -4.472 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 14.421 (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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -235.310617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.310617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686459 (E_RNA) where: Base-Base interactions energy: -148.671 where: short stacking energy: -59.833 Base-Backbone interact. energy: -0.760 local terms energy: -86.255279 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -20.288 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: 7 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -214.786681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.786681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.822997 (E_RNA) where: Base-Base interactions energy: -141.718 where: short stacking energy: -50.487 Base-Backbone interact. energy: -0.337 local terms energy: -72.768043 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -15.378 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: 410 Temperature: 1.028571 Total energy: -204.577156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.577156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.863208 (E_RNA) where: Base-Base interactions energy: -133.724 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.854 local terms energy: -71.285153 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -203.439985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.439985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.581215 (E_RNA) where: Base-Base interactions energy: -133.357 where: short stacking energy: -53.161 Base-Backbone interact. energy: -1.285 local terms energy: -68.939466 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -149.837239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.837239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.319151 (E_RNA) where: Base-Base interactions energy: -87.325 where: short stacking energy: -31.626 Base-Backbone interact. energy: -1.365 local terms energy: -67.629891 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -172.863209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.863209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.773225 (E_RNA) where: Base-Base interactions energy: -117.717 where: short stacking energy: -51.810 Base-Backbone interact. energy: -0.080 local terms energy: -57.975858 where: bonds (distance) C4'-P energy: -7.068 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 2.910 (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: 8 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -128.055685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.055685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.411216 (E_RNA) where: Base-Base interactions energy: -73.810 where: short stacking energy: -27.239 Base-Backbone interact. energy: -0.457 local terms energy: -59.510645 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -124.950375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.950375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.843741 (E_RNA) where: Base-Base interactions energy: -79.191 where: short stacking energy: -23.519 Base-Backbone interact. energy: -0.468 local terms energy: -53.837446 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 5.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -229.993626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.993626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.998751 (E_RNA) where: Base-Base interactions energy: -154.971 where: short stacking energy: -67.645 Base-Backbone interact. energy: 0.513 local terms energy: -75.540799 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -231.444178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.444178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.693301 (E_RNA) where: Base-Base interactions energy: -147.859 where: short stacking energy: -63.814 Base-Backbone interact. energy: -0.382 local terms energy: -83.452303 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -199.841649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.841649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.587451 (E_RNA) where: Base-Base interactions energy: -130.131 where: short stacking energy: -42.597 Base-Backbone interact. energy: -0.472 local terms energy: -70.983936 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -196.617210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.617210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.890002 (E_RNA) where: Base-Base interactions energy: -130.624 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.785 local terms energy: -65.480991 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -169.906350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.906350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.544035 (E_RNA) where: Base-Base interactions energy: -108.884 where: short stacking energy: -47.290 Base-Backbone interact. energy: -0.883 local terms energy: -65.777189 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -11.727 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -14.137 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -129.880991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.880991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.014890 (E_RNA) where: Base-Base interactions energy: -75.711 where: short stacking energy: -28.382 Base-Backbone interact. energy: -0.148 local terms energy: -60.155653 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -11.541 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -173.978379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.978379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.421100 (E_RNA) where: Base-Base interactions energy: -119.724 where: short stacking energy: -39.471 Base-Backbone interact. energy: -0.047 local terms energy: -54.650726 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -3.023 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -126.983064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.983064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.293839 (E_RNA) where: Base-Base interactions energy: -74.503 where: short stacking energy: -43.062 Base-Backbone interact. energy: -0.727 local terms energy: -61.064195 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -5.221 Dist. restrs. and SS energy: 9.311 (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: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -253.186083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.186083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.642888 (E_RNA) where: Base-Base interactions energy: -165.076 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.841 local terms energy: -87.725429 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -19.961 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: 7 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -229.681325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.681325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.853837 (E_RNA) where: Base-Base interactions energy: -140.833 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.414 local terms energy: -88.606589 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -18.507 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: 412 Temperature: 1.028571 Total energy: -210.108091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.108091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.838255 (E_RNA) where: Base-Base interactions energy: -134.919 where: short stacking energy: -56.493 Base-Backbone interact. energy: -1.075 local terms energy: -74.844299 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -186.901112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.095768 (E_RNA) where: Base-Base interactions energy: -121.260 where: short stacking energy: -37.739 Base-Backbone interact. energy: -0.912 local terms energy: -65.923821 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -142.557210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.557210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.633517 (E_RNA) where: Base-Base interactions energy: -88.655 where: short stacking energy: -42.685 Base-Backbone interact. energy: -0.095 local terms energy: -64.883802 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -7.913 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -170.225744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.225744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.014667 (E_RNA) where: Base-Base interactions energy: -110.559 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.792 local terms energy: -62.663353 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -155.120117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.120117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.196217 (E_RNA) where: Base-Base interactions energy: -110.955 where: short stacking energy: -51.153 Base-Backbone interact. energy: 3.437 local terms energy: -48.678941 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -12.040 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -6.080 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: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -124.298956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.298956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.275937 (E_RNA) where: Base-Base interactions energy: -76.697 where: short stacking energy: -28.188 Base-Backbone interact. energy: -0.934 local terms energy: -55.960737 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -9.959 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -236.118304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.118304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.482603 (E_RNA) where: Base-Base interactions energy: -148.175 where: short stacking energy: -65.690 Base-Backbone interact. energy: -0.855 local terms energy: -87.453158 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -237.510642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.510642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.819475 (E_RNA) where: Base-Base interactions energy: -151.083 where: short stacking energy: -61.541 Base-Backbone interact. energy: -0.328 local terms energy: -86.408426 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -199.290929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.290929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.557169 (E_RNA) where: Base-Base interactions energy: -135.071 where: short stacking energy: -50.646 Base-Backbone interact. energy: -0.802 local terms energy: -63.684205 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -12.403 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -186.653414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.653414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.625042 (E_RNA) where: Base-Base interactions energy: -126.275 where: short stacking energy: -42.018 Base-Backbone interact. energy: -1.718 local terms energy: -59.631955 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -10.566 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -10.284 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -136.538137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.538137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.852675 (E_RNA) where: Base-Base interactions energy: -90.053 where: short stacking energy: -41.038 Base-Backbone interact. energy: -0.388 local terms energy: -52.411268 where: bonds (distance) C4'-P energy: -7.276 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -165.896581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.896581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.396128 (E_RNA) where: Base-Base interactions energy: -105.374 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.880 local terms energy: -62.142672 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 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: -135.323070 (E_RNA) where: Base-Base interactions energy: -83.356 where: short stacking energy: -33.295 Base-Backbone interact. energy: -0.271 local terms energy: -51.695853 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -6.014 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 11.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -111.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.024933 (E_RNA) where: Base-Base interactions energy: -68.027 where: short stacking energy: -22.476 Base-Backbone interact. energy: -0.323 local terms energy: -49.579744 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -1.144 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -237.649542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.649542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.744386 (E_RNA) where: Base-Base interactions energy: -153.527 where: short stacking energy: -66.303 Base-Backbone interact. energy: -0.498 local terms energy: -83.718774 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -229.122037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.122037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.517979 (E_RNA) where: Base-Base interactions energy: -148.618 where: short stacking energy: -65.612 Base-Backbone interact. energy: -0.936 local terms energy: -79.964686 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -19.259 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: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -204.574427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.574427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.971642 (E_RNA) where: Base-Base interactions energy: -134.381 where: short stacking energy: -54.617 Base-Backbone interact. energy: -1.302 local terms energy: -69.288513 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -12.991 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: 6 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -201.405340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.405340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.059913 (E_RNA) where: Base-Base interactions energy: -140.221 where: short stacking energy: -53.635 Base-Backbone interact. energy: -1.100 local terms energy: -63.738755 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -179.488588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.488588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.945831 (E_RNA) where: Base-Base interactions energy: -114.650 where: short stacking energy: -33.144 Base-Backbone interact. energy: -0.131 local terms energy: -66.164630 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -124.639378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.639378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.802863 (E_RNA) where: Base-Base interactions energy: -68.144 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.517 local terms energy: -62.142331 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -132.811234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.811234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.639032 (E_RNA) where: Base-Base interactions energy: -93.778 where: short stacking energy: -43.153 Base-Backbone interact. energy: -0.480 local terms energy: -47.461365 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -10.303 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -123.705690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.408828 (E_RNA) where: Base-Base interactions energy: -75.570 where: short stacking energy: -25.569 Base-Backbone interact. energy: 2.032 local terms energy: -52.870321 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 2.703 (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: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -231.205147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.205147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.258826 (E_RNA) where: Base-Base interactions energy: -155.750 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.413 local terms energy: -75.095835 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -229.042608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.042608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.111277 (E_RNA) where: Base-Base interactions energy: -153.155 where: short stacking energy: -66.560 Base-Backbone interact. energy: -0.142 local terms energy: -76.814285 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -213.026951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.026951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.227838 (E_RNA) where: Base-Base interactions energy: -135.798 where: short stacking energy: -50.383 Base-Backbone interact. energy: -1.134 local terms energy: -76.295511 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -12.181 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: 4 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -176.691950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.691950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.447816 (E_RNA) where: Base-Base interactions energy: -116.215 where: short stacking energy: -43.954 Base-Backbone interact. energy: 0.015 local terms energy: -61.247559 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -2.055 tors. eta vs tors. theta energy: -9.408 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: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -200.995307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.995307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.256317 (E_RNA) where: Base-Base interactions energy: -127.723 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.785 local terms energy: -72.749230 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -135.956910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.956910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.759129 (E_RNA) where: Base-Base interactions energy: -90.858 where: short stacking energy: -35.996 Base-Backbone interact. energy: -0.541 local terms energy: -53.392412 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 8.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -151.223609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.223609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.735739 (E_RNA) where: Base-Base interactions energy: -99.186 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.262 local terms energy: -56.287455 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -9.432 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -146.852211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.852211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.134432 (E_RNA) where: Base-Base interactions energy: -96.137 where: short stacking energy: -37.430 Base-Backbone interact. energy: -0.219 local terms energy: -54.778892 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -224.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.920634 (E_RNA) where: Base-Base interactions energy: -149.950 where: short stacking energy: -62.010 Base-Backbone interact. energy: 0.008 local terms energy: -74.978282 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -222.803842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.803842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.152638 (E_RNA) where: Base-Base interactions energy: -150.779 where: short stacking energy: -64.529 Base-Backbone interact. energy: 1.969 local terms energy: -74.343016 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -208.529166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.529166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.714439 (E_RNA) where: Base-Base interactions energy: -140.595 where: short stacking energy: -53.956 Base-Backbone interact. energy: -0.813 local terms energy: -68.033897 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -10.796 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -177.308732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.308732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.926103 (E_RNA) where: Base-Base interactions energy: -117.152 where: short stacking energy: -50.714 Base-Backbone interact. energy: 0.324 local terms energy: -63.097463 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -10.708 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 2.617 (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: 6 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -194.410022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.410022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.596640 (E_RNA) where: Base-Base interactions energy: -129.582 where: short stacking energy: -43.293 Base-Backbone interact. energy: -0.745 local terms energy: -64.610923 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -12.066 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -134.575538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.575538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.193485 (E_RNA) where: Base-Base interactions energy: -86.314 where: short stacking energy: -32.187 Base-Backbone interact. energy: -0.349 local terms energy: -57.481766 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -159.601105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.601105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.209100 (E_RNA) where: Base-Base interactions energy: -107.024 where: short stacking energy: -41.857 Base-Backbone interact. energy: -0.629 local terms energy: -60.555728 where: bonds (distance) C4'-P energy: -3.615 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -138.682937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.682937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.955485 (E_RNA) where: Base-Base interactions energy: -96.080 where: short stacking energy: -34.793 Base-Backbone interact. energy: -0.331 local terms energy: -46.543700 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -7.656 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -231.792954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.792954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.185426 (E_RNA) where: Base-Base interactions energy: -148.339 where: short stacking energy: -63.282 Base-Backbone interact. energy: -0.375 local terms energy: -83.470694 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -18.004 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: 2, replica: 3 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -216.727581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.727581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.871120 (E_RNA) where: Base-Base interactions energy: -145.395 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.262 local terms energy: -71.213997 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -198.941097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.941097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.222446 (E_RNA) where: Base-Base interactions energy: -136.859 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.646 local terms energy: -61.718028 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -11.534 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: 6 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -202.439533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.439533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.006823 (E_RNA) where: Base-Base interactions energy: -132.978 where: short stacking energy: -52.219 Base-Backbone interact. energy: 0.336 local terms energy: -70.365248 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -10.770 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -167.527198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.527198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.287041 (E_RNA) where: Base-Base interactions energy: -106.009 where: short stacking energy: -44.781 Base-Backbone interact. energy: 0.273 local terms energy: -68.550820 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -152.104933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.104933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.307324 (E_RNA) where: Base-Base interactions energy: -91.419 where: short stacking energy: -36.536 Base-Backbone interact. energy: 0.852 local terms energy: -69.740107 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -10.597 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 8.202 (S_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: 417 Temperature: 1.285714 Total energy: -145.342827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.342827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.012351 (E_RNA) where: Base-Base interactions energy: -91.522 where: short stacking energy: -37.732 Base-Backbone interact. energy: -0.487 local terms energy: -61.003028 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -10.608 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -6.800 Dist. restrs. and SS energy: 7.670 (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: 417 Temperature: 1.350000 Total energy: -142.287015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.287015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.331788 (E_RNA) where: Base-Base interactions energy: -101.887 where: short stacking energy: -35.451 Base-Backbone interact. energy: -0.184 local terms energy: -46.260823 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -4.807 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -232.301460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.301460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.795568 (E_RNA) where: Base-Base interactions energy: -153.261 where: short stacking energy: -64.469 Base-Backbone interact. energy: -0.244 local terms energy: -79.291326 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -227.003641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.003641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.076451 (E_RNA) where: Base-Base interactions energy: -144.597 where: short stacking energy: -61.452 Base-Backbone interact. energy: -0.261 local terms energy: -82.218316 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -204.220842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.220842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.573943 (E_RNA) where: Base-Base interactions energy: -133.954 where: short stacking energy: -51.247 Base-Backbone interact. energy: -1.791 local terms energy: -70.843729 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -198.967411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.967411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.217389 (E_RNA) where: Base-Base interactions energy: -128.833 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.232 local terms energy: -70.152820 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -12.721 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -166.148338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.148338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.098905 (E_RNA) where: Base-Base interactions energy: -108.919 where: short stacking energy: -46.107 Base-Backbone interact. energy: 0.559 local terms energy: -63.939916 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -10.420 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 5.951 (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: 4 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -170.151633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.151633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.510128 (E_RNA) where: Base-Base interactions energy: -117.282 where: short stacking energy: -40.693 Base-Backbone interact. energy: 2.964 local terms energy: -59.192014 where: bonds (distance) C4'-P energy: -6.630 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 3.358 (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: 1 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -149.931986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.931986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.925151 (E_RNA) where: Base-Base interactions energy: -97.846 where: short stacking energy: -49.281 Base-Backbone interact. energy: -0.226 local terms energy: -60.853296 where: bonds (distance) C4'-P energy: -9.826 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -11.596 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -11.023 Dist. restrs. and SS energy: 8.993 (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: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -156.893762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.893762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.333037 (E_RNA) where: Base-Base interactions energy: -99.382 where: short stacking energy: -31.247 Base-Backbone interact. energy: 0.990 local terms energy: -63.940935 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 5.439 (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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -221.814602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.814602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.326211 (E_RNA) where: Base-Base interactions energy: -141.588 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.311 local terms energy: -80.427194 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -13.905 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -222.473995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.674441 (E_RNA) where: Base-Base interactions energy: -151.018 where: short stacking energy: -69.537 Base-Backbone interact. energy: -0.414 local terms energy: -71.242565 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -209.378914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.378914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.997956 (E_RNA) where: Base-Base interactions energy: -130.876 where: short stacking energy: -48.881 Base-Backbone interact. energy: -1.544 local terms energy: -77.577878 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -13.843 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: 8 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -170.645006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.645006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.813625 (E_RNA) where: Base-Base interactions energy: -112.308 where: short stacking energy: -46.038 Base-Backbone interact. energy: -0.628 local terms energy: -59.877478 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -179.122519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.122519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.064002 (E_RNA) where: Base-Base interactions energy: -123.663 where: short stacking energy: -45.724 Base-Backbone interact. energy: -0.219 local terms energy: -56.684432 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -4.082 tors. eta vs tors. theta energy: -10.939 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -162.803432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.803432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.174215 (E_RNA) where: Base-Base interactions energy: -103.873 where: short stacking energy: -40.941 Base-Backbone interact. energy: -0.077 local terms energy: -63.224356 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -9.575 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: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -162.771495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.771495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.577250 (E_RNA) where: Base-Base interactions energy: -112.068 where: short stacking energy: -52.711 Base-Backbone interact. energy: -0.461 local terms energy: -55.048773 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -6.138 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -152.200485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.200485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.880761 (E_RNA) where: Base-Base interactions energy: -112.291 where: short stacking energy: -46.227 Base-Backbone interact. energy: 0.516 local terms energy: -47.501173 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -7.976 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -233.435170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.435170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.556703 (E_RNA) where: Base-Base interactions energy: -149.229 where: short stacking energy: -62.850 Base-Backbone interact. energy: 0.474 local terms energy: -84.802120 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -211.089673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.089673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.620758 (E_RNA) where: Base-Base interactions energy: -137.241 where: short stacking energy: -55.750 Base-Backbone interact. energy: -0.050 local terms energy: -74.478452 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -205.034262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.034262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.410912 (E_RNA) where: Base-Base interactions energy: -146.114 where: short stacking energy: -64.825 Base-Backbone interact. energy: 0.851 local terms energy: -61.455852 where: bonds (distance) C4'-P energy: -11.840 bonds (distance) P-C4' energy: -12.154 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -188.471277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.471277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.759948 (E_RNA) where: Base-Base interactions energy: -114.057 where: short stacking energy: -48.835 Base-Backbone interact. energy: -0.242 local terms energy: -75.460630 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -160.161165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.161165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.805216 (E_RNA) where: Base-Base interactions energy: -102.661 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.571 local terms energy: -60.621425 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -186.522051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.522051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.036241 (E_RNA) where: Base-Base interactions energy: -121.688 where: short stacking energy: -41.878 Base-Backbone interact. energy: -1.102 local terms energy: -65.246340 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -170.530887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.530887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.698542 (E_RNA) where: Base-Base interactions energy: -115.576 where: short stacking energy: -41.796 Base-Backbone interact. energy: -0.133 local terms energy: -60.198331 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -135.439658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.439658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.223937 (E_RNA) where: Base-Base interactions energy: -83.608 where: short stacking energy: -40.655 Base-Backbone interact. energy: 0.818 local terms energy: -57.433713 where: bonds (distance) C4'-P energy: -9.939 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -236.896198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.896198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.665142 (E_RNA) where: Base-Base interactions energy: -153.259 where: short stacking energy: -63.460 Base-Backbone interact. energy: -0.320 local terms energy: -85.384427 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -220.532116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.532116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.339314 (E_RNA) where: Base-Base interactions energy: -143.302 where: short stacking energy: -58.650 Base-Backbone interact. energy: -0.585 local terms energy: -78.071083 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -226.715454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.715454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.983527 (E_RNA) where: Base-Base interactions energy: -148.403 where: short stacking energy: -60.400 Base-Backbone interact. energy: -0.270 local terms energy: -78.310743 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -182.527605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.527605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.858739 (E_RNA) where: Base-Base interactions energy: -123.933 where: short stacking energy: -57.598 Base-Backbone interact. energy: -0.205 local terms energy: -66.720251 where: bonds (distance) C4'-P energy: -7.411 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -169.941297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.941297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.778198 (E_RNA) where: Base-Base interactions energy: -116.265 where: short stacking energy: -35.705 Base-Backbone interact. energy: -0.362 local terms energy: -56.151902 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -188.131124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.131124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.207788 (E_RNA) where: Base-Base interactions energy: -123.967 where: short stacking energy: -39.469 Base-Backbone interact. energy: -0.885 local terms energy: -63.676162 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -9.240 Dist. restrs. and SS energy: 0.077 (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: 421 Temperature: 1.285714 Total energy: -158.269610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.269610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.148160 (E_RNA) where: Base-Base interactions energy: -109.354 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.122 local terms energy: -54.671951 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: 1.944 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -152.719702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.719702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.635502 (E_RNA) where: Base-Base interactions energy: -99.972 where: short stacking energy: -38.273 Base-Backbone interact. energy: -1.062 local terms energy: -56.601612 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -235.105998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.105998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.127373 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -70.408 Base-Backbone interact. energy: -0.549 local terms energy: -76.967591 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.021 (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: 7 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -223.141354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.141354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.354534 (E_RNA) where: Base-Base interactions energy: -146.837 where: short stacking energy: -59.136 Base-Backbone interact. energy: -0.104 local terms energy: -76.413189 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -213.066956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.066956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.265647 (E_RNA) where: Base-Base interactions energy: -140.007 where: short stacking energy: -58.137 Base-Backbone interact. energy: -0.469 local terms energy: -72.789843 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -197.320312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.320312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.164881 (E_RNA) where: Base-Base interactions energy: -124.324 where: short stacking energy: -55.855 Base-Backbone interact. energy: -0.501 local terms energy: -73.339534 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.845 (S_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: 422 Temperature: 1.157143 Total energy: -191.408978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.408978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.730899 (E_RNA) where: Base-Base interactions energy: -123.309 where: short stacking energy: -41.716 Base-Backbone interact. energy: -0.741 local terms energy: -68.296773 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -176.163733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.163733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.072607 (E_RNA) where: Base-Base interactions energy: -117.649 where: short stacking energy: -34.613 Base-Backbone interact. energy: -0.148 local terms energy: -62.276122 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: 3.909 (S_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: 422 Temperature: 1.285714 Total energy: -147.506971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.506971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.965741 (E_RNA) where: Base-Base interactions energy: -98.050 where: short stacking energy: -32.742 Base-Backbone interact. energy: -0.139 local terms energy: -57.776773 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 8.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -152.721021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.721021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.261246 (E_RNA) where: Base-Base interactions energy: -97.383 where: short stacking energy: -37.085 Base-Backbone interact. energy: -1.062 local terms energy: -58.816143 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -6.263 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -8.865 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -231.971814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.971814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.226999 (E_RNA) where: Base-Base interactions energy: -146.256 where: short stacking energy: -66.571 Base-Backbone interact. energy: -0.462 local terms energy: -85.509009 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -18.830 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: 3 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -217.859323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.859323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.963053 (E_RNA) where: Base-Base interactions energy: -142.386 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.528 local terms energy: -75.049907 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -213.814907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.814907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.365762 (E_RNA) where: Base-Base interactions energy: -138.257 where: short stacking energy: -57.983 Base-Backbone interact. energy: -0.230 local terms energy: -75.879526 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -197.977178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.977178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.179875 (E_RNA) where: Base-Base interactions energy: -128.815 where: short stacking energy: -52.656 Base-Backbone interact. energy: -0.233 local terms energy: -69.921058 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -141.131669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.131669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.154426 (E_RNA) where: Base-Base interactions energy: -83.227 where: short stacking energy: -36.998 Base-Backbone interact. energy: -1.083 local terms energy: -68.843894 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 12.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -159.844966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.844966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.350222 (E_RNA) where: Base-Base interactions energy: -116.974 where: short stacking energy: -43.192 Base-Backbone interact. energy: 4.282 local terms energy: -51.657446 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -9.723 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -0.883 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -169.659767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.659767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.309947 (E_RNA) where: Base-Base interactions energy: -110.256 where: short stacking energy: -40.367 Base-Backbone interact. energy: 3.902 local terms energy: -66.955905 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -136.418141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.418141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.240033 (E_RNA) where: Base-Base interactions energy: -103.316 where: short stacking energy: -29.658 Base-Backbone interact. energy: -0.606 local terms energy: -36.318496 where: bonds (distance) C4'-P energy: -4.122 bonds (distance) P-C4' energy: -10.153 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -234.222828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.222828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.380115 (E_RNA) where: Base-Base interactions energy: -151.555 where: short stacking energy: -68.171 Base-Backbone interact. energy: -0.767 local terms energy: -82.058063 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -17.042 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -234.868349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.868349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.584959 (E_RNA) where: Base-Base interactions energy: -153.156 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.314 local terms energy: -82.115369 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -17.093 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: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -218.385054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.385054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.460783 (E_RNA) where: Base-Base interactions energy: -144.339 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.822 local terms energy: -74.531437 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -14.362 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -210.102385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.102385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.673261 (E_RNA) where: Base-Base interactions energy: -139.143 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.271 local terms energy: -71.259107 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -16.006 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: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -160.465226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.465226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.300031 (E_RNA) where: Base-Base interactions energy: -105.895 where: short stacking energy: -33.784 Base-Backbone interact. energy: -0.429 local terms energy: -58.938468 where: bonds (distance) C4'-P energy: -8.376 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -136.903048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.903048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.209684 (E_RNA) where: Base-Base interactions energy: -82.769 where: short stacking energy: -40.784 Base-Backbone interact. energy: 0.270 local terms energy: -69.711156 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 15.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -119.856977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.856977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.972817 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -32.677 Base-Backbone interact. energy: 1.686 local terms energy: -60.065086 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -84.431333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.431333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.759680 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -16.395 Base-Backbone interact. energy: -0.494 local terms energy: -45.394950 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: 1.362 Dist. restrs. and SS energy: 13.328 (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: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -242.443079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.443079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.838440 (E_RNA) where: Base-Base interactions energy: -151.261 where: short stacking energy: -68.812 Base-Backbone interact. energy: -0.530 local terms energy: -91.047206 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -21.229 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: 5 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -211.651267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.651267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.329089 (E_RNA) where: Base-Base interactions energy: -143.887 where: short stacking energy: -54.450 Base-Backbone interact. energy: 1.019 local terms energy: -69.460273 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -10.402 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: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -222.756553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.756553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.774453 (E_RNA) where: Base-Base interactions energy: -143.660 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.603 local terms energy: -78.511243 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -219.346346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.346346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.833540 (E_RNA) where: Base-Base interactions energy: -141.604 where: short stacking energy: -62.570 Base-Backbone interact. energy: -0.385 local terms energy: -77.844429 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -20.232 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: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -157.841283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.841283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.338529 (E_RNA) where: Base-Base interactions energy: -103.595 where: short stacking energy: -35.609 Base-Backbone interact. energy: 0.296 local terms energy: -60.039706 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 5.497 (S_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: 425 Temperature: 1.221429 Total energy: -129.329992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.329992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.879042 (E_RNA) where: Base-Base interactions energy: -76.825 where: short stacking energy: -38.780 Base-Backbone interact. energy: -0.753 local terms energy: -58.300682 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -6.607 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 6.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -137.230796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.230796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.066436 (E_RNA) where: Base-Base interactions energy: -83.956 where: short stacking energy: -32.796 Base-Backbone interact. energy: -0.334 local terms energy: -61.776058 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -5.268 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -62.246406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.246406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.628131 (E_RNA) where: Base-Base interactions energy: -37.301 where: short stacking energy: -16.330 Base-Backbone interact. energy: -0.064 local terms energy: -44.674961 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: 2.475 Dist. restrs. and SS energy: 19.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -232.800114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.800114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.525714 (E_RNA) where: Base-Base interactions energy: -148.480 where: short stacking energy: -71.117 Base-Backbone interact. energy: -0.525 local terms energy: -84.557456 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -18.297 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -211.044425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.044425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.062191 (E_RNA) where: Base-Base interactions energy: -140.674 where: short stacking energy: -56.349 Base-Backbone interact. energy: -1.073 local terms energy: -69.315220 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -12.865 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: 3 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -214.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.893345 (E_RNA) where: Base-Base interactions energy: -139.543 where: short stacking energy: -53.084 Base-Backbone interact. energy: -0.525 local terms energy: -74.825462 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -218.080306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.080306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.521902 (E_RNA) where: Base-Base interactions energy: -147.006 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.352 local terms energy: -71.164276 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -19.454 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -145.342536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.342536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.595798 (E_RNA) where: Base-Base interactions energy: -92.477 where: short stacking energy: -32.596 Base-Backbone interact. energy: -0.630 local terms energy: -58.489163 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -165.087691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.087691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.092872 (E_RNA) where: Base-Base interactions energy: -115.845 where: short stacking energy: -34.589 Base-Backbone interact. energy: -0.224 local terms energy: -52.024276 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -9.868 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -4.045 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -138.878996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.878996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.816344 (E_RNA) where: Base-Base interactions energy: -88.512 where: short stacking energy: -36.050 Base-Backbone interact. energy: -0.139 local terms energy: -58.165112 where: bonds (distance) C4'-P energy: -10.902 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -5.625 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: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -112.158496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.573802 (E_RNA) where: Base-Base interactions energy: -59.429 where: short stacking energy: -21.227 Base-Backbone interact. energy: -0.357 local terms energy: -60.795781 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -235.407195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.407195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.470682 (E_RNA) where: Base-Base interactions energy: -150.523 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.614 local terms energy: -86.750874 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -217.694793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.694793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.806458 (E_RNA) where: Base-Base interactions energy: -146.580 where: short stacking energy: -58.908 Base-Backbone interact. energy: -0.510 local terms energy: -70.716448 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -206.981247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.981247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.016778 (E_RNA) where: Base-Base interactions energy: -132.498 where: short stacking energy: -50.610 Base-Backbone interact. energy: -0.821 local terms energy: -73.698358 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -15.527 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -209.510151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.510151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.642861 (E_RNA) where: Base-Base interactions energy: -147.078 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.453 local terms energy: -62.112044 where: bonds (distance) C4'-P energy: -6.840 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -158.618038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.618038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.426211 (E_RNA) where: Base-Base interactions energy: -105.239 where: short stacking energy: -39.760 Base-Backbone interact. energy: -0.041 local terms energy: -56.147039 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -162.074370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.074370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.305074 (E_RNA) where: Base-Base interactions energy: -107.178 where: short stacking energy: -34.505 Base-Backbone interact. energy: -0.430 local terms energy: -58.697359 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -157.720706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.720706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.410525 (E_RNA) where: Base-Base interactions energy: -108.572 where: short stacking energy: -30.494 Base-Backbone interact. energy: -0.158 local terms energy: -53.680919 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -121.371045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.371045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.512256 (E_RNA) where: Base-Base interactions energy: -78.143 where: short stacking energy: -20.354 Base-Backbone interact. energy: -0.465 local terms energy: -46.904023 where: bonds (distance) C4'-P energy: -8.589 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -234.420916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.420916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.652023 (E_RNA) where: Base-Base interactions energy: -153.010 where: short stacking energy: -68.032 Base-Backbone interact. energy: -1.479 local terms energy: -80.163100 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -17.629 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: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -219.969086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.969086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.012220 (E_RNA) where: Base-Base interactions energy: -146.343 where: short stacking energy: -56.121 Base-Backbone interact. energy: -0.249 local terms energy: -73.420160 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -215.530935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.530935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.753933 (E_RNA) where: Base-Base interactions energy: -142.964 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.337 local terms energy: -72.452576 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -14.331 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -196.713204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.713204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.369402 (E_RNA) where: Base-Base interactions energy: -129.923 where: short stacking energy: -43.743 Base-Backbone interact. energy: -0.662 local terms energy: -68.011699 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -166.950929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.950929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.791365 (E_RNA) where: Base-Base interactions energy: -116.543 where: short stacking energy: -50.055 Base-Backbone interact. energy: 1.048 local terms energy: -59.296434 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 7.840 (S_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: 428 Temperature: 1.221429 Total energy: -156.114497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.114497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.534887 (E_RNA) where: Base-Base interactions energy: -112.928 where: short stacking energy: -29.889 Base-Backbone interact. energy: 0.351 local terms energy: -45.957424 where: bonds (distance) C4'-P energy: -5.594 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -119.744934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.744934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.081801 (E_RNA) where: Base-Base interactions energy: -74.567 where: short stacking energy: -21.505 Base-Backbone interact. energy: -0.280 local terms energy: -49.234843 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -126.698852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.698852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.392834 (E_RNA) where: Base-Base interactions energy: -80.007 where: short stacking energy: -25.156 Base-Backbone interact. energy: -0.050 local terms energy: -52.335522 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 5.694 (S_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: 429 Temperature: 0.900000 Total energy: -233.459818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.459818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.376639 (E_RNA) where: Base-Base interactions energy: -155.482 where: short stacking energy: -75.704 Base-Backbone interact. energy: -0.235 local terms energy: -78.659296 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -12.250 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -222.497577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.497577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.747063 (E_RNA) where: Base-Base interactions energy: -144.227 where: short stacking energy: -61.220 Base-Backbone interact. energy: 0.655 local terms energy: -79.174285 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -212.664306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.664306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.779722 (E_RNA) where: Base-Base interactions energy: -141.539 where: short stacking energy: -57.670 Base-Backbone interact. energy: -0.201 local terms energy: -71.039750 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -17.206 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: 5 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -205.026726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.026726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.711563 (E_RNA) where: Base-Base interactions energy: -135.693 where: short stacking energy: -47.182 Base-Backbone interact. energy: -1.023 local terms energy: -68.995135 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -155.888033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.888033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.191197 (E_RNA) where: Base-Base interactions energy: -107.899 where: short stacking energy: -44.959 Base-Backbone interact. energy: 0.358 local terms energy: -53.348459 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -9.321 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -10.383 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -160.144855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.144855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.215385 (E_RNA) where: Base-Base interactions energy: -111.347 where: short stacking energy: -32.896 Base-Backbone interact. energy: -0.106 local terms energy: -51.763034 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -115.429194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.429194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.498610 (E_RNA) where: Base-Base interactions energy: -76.911 where: short stacking energy: -24.129 Base-Backbone interact. energy: 0.876 local terms energy: -44.464575 where: bonds (distance) C4'-P energy: -8.377 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 1.217 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -118.884311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.884311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.995919 (E_RNA) where: Base-Base interactions energy: -85.423 where: short stacking energy: -22.800 Base-Backbone interact. energy: -0.110 local terms energy: -37.463007 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -1.174 tors. eta vs tors. theta energy: -3.073 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -236.163804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.163804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.469469 (E_RNA) where: Base-Base interactions energy: -154.978 where: short stacking energy: -72.710 Base-Backbone interact. energy: 0.534 local terms energy: -82.024956 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -232.705923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.705923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.939790 (E_RNA) where: Base-Base interactions energy: -154.004 where: short stacking energy: -64.229 Base-Backbone interact. energy: -0.366 local terms energy: -78.569697 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -18.147 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -207.450043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.450043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.738209 (E_RNA) where: Base-Base interactions energy: -138.390 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.771 local terms energy: -68.950334 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.288 (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: 3 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -212.265296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.265296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.427838 (E_RNA) where: Base-Base interactions energy: -135.606 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.950 local terms energy: -76.871726 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -13.193 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -172.640853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.640853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.562347 (E_RNA) where: Base-Base interactions energy: -111.192 where: short stacking energy: -43.282 Base-Backbone interact. energy: -0.105 local terms energy: -66.265200 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -7.075 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 4.921 (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: 4 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -151.419485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.419485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.509562 (E_RNA) where: Base-Base interactions energy: -91.926 where: short stacking energy: -36.883 Base-Backbone interact. energy: -0.632 local terms energy: -65.952183 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -150.129097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.129097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.527841 (E_RNA) where: Base-Base interactions energy: -100.939 where: short stacking energy: -31.500 Base-Backbone interact. energy: -0.480 local terms energy: -52.108186 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -6.691 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -89.846085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.846085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.901606 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -24.685 Base-Backbone interact. energy: 1.570 local terms energy: -46.765820 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -10.100 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -238.762396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.762396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.254401 (E_RNA) where: Base-Base interactions energy: -153.779 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.426 local terms energy: -85.049416 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -18.931 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -220.571243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.571243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.714997 (E_RNA) where: Base-Base interactions energy: -139.986 where: short stacking energy: -52.769 Base-Backbone interact. energy: -0.278 local terms energy: -80.450553 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -198.300436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.300436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.472448 (E_RNA) where: Base-Base interactions energy: -130.159 where: short stacking energy: -48.180 Base-Backbone interact. energy: -0.244 local terms energy: -68.309781 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -208.022601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.022601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.092342 (E_RNA) where: Base-Base interactions energy: -136.374 where: short stacking energy: -49.474 Base-Backbone interact. energy: -0.542 local terms energy: -71.175565 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -186.215418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.215418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.255959 (E_RNA) where: Base-Base interactions energy: -127.333 where: short stacking energy: -53.908 Base-Backbone interact. energy: -0.121 local terms energy: -64.802405 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -163.858914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.858914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.974369 (E_RNA) where: Base-Base interactions energy: -112.453 where: short stacking energy: -46.143 Base-Backbone interact. energy: -0.255 local terms energy: -55.541957 where: bonds (distance) C4'-P energy: -11.384 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -136.931783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.931783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.812852 (E_RNA) where: Base-Base interactions energy: -84.218 where: short stacking energy: -43.536 Base-Backbone interact. energy: -1.385 local terms energy: -56.210077 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -112.318425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.318425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.942316 (E_RNA) where: Base-Base interactions energy: -71.762 where: short stacking energy: -23.344 Base-Backbone interact. energy: -0.315 local terms energy: -48.864788 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -0.753 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -231.572162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.572162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.737957 (E_RNA) where: Base-Base interactions energy: -150.660 where: short stacking energy: -67.897 Base-Backbone interact. energy: -0.259 local terms energy: -80.819191 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -232.175637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.175637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.213385 (E_RNA) where: Base-Base interactions energy: -145.992 where: short stacking energy: -68.531 Base-Backbone interact. energy: -0.194 local terms energy: -86.028080 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -17.662 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -193.932594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.932594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.242391 (E_RNA) where: Base-Base interactions energy: -121.999 where: short stacking energy: -43.224 Base-Backbone interact. energy: -0.456 local terms energy: -71.787618 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -202.833921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.833921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.679325 (E_RNA) where: Base-Base interactions energy: -135.762 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.487 local terms energy: -68.930815 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -12.813 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -182.892610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.892610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.518811 (E_RNA) where: Base-Base interactions energy: -118.073 where: short stacking energy: -50.173 Base-Backbone interact. energy: 0.481 local terms energy: -70.965262 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 5.626 (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: 2 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -173.012422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.012422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.889755 (E_RNA) where: Base-Base interactions energy: -112.058 where: short stacking energy: -46.133 Base-Backbone interact. energy: -0.890 local terms energy: -61.941153 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -10.306 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -13.139 Dist. restrs. and SS energy: 1.877 (S_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: 432 Temperature: 1.285714 Total energy: -136.751029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.751029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.960667 (E_RNA) where: Base-Base interactions energy: -85.769 where: short stacking energy: -26.669 Base-Backbone interact. energy: 0.639 local terms energy: -58.830448 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -115.730396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.730396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.269130 (E_RNA) where: Base-Base interactions energy: -81.590 where: short stacking energy: -31.130 Base-Backbone interact. energy: -0.364 local terms energy: -41.314839 where: bonds (distance) C4'-P energy: -12.138 bonds (distance) P-C4' energy: -1.985 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -228.369125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.369125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.369125 (E_RNA) where: Base-Base interactions energy: -152.270 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.214 local terms energy: -76.679446 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -16.550 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -225.749817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.749817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.114313 (E_RNA) where: Base-Base interactions energy: -145.123 where: short stacking energy: -63.319 Base-Backbone interact. energy: -0.302 local terms energy: -80.689106 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -196.047459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.047459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.291124 (E_RNA) where: Base-Base interactions energy: -138.875 where: short stacking energy: -48.997 Base-Backbone interact. energy: 2.233 local terms energy: -59.649368 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -8.269 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -187.456939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.456939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.811265 (E_RNA) where: Base-Base interactions energy: -118.653 where: short stacking energy: -48.499 Base-Backbone interact. energy: 0.097 local terms energy: -74.257519 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -176.558325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.558325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.820419 (E_RNA) where: Base-Base interactions energy: -115.829 where: short stacking energy: -42.398 Base-Backbone interact. energy: -0.078 local terms energy: -63.679701 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -143.931496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.931496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.077206 (E_RNA) where: Base-Base interactions energy: -89.326 where: short stacking energy: -33.723 Base-Backbone interact. energy: -0.461 local terms energy: -58.290320 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 4.146 (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: 2 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -158.044661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.044661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.170924 (E_RNA) where: Base-Base interactions energy: -103.482 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.913 local terms energy: -58.775500 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -106.693613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.693613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.181028 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -28.933 Base-Backbone interact. energy: -0.236 local terms energy: -49.259997 where: bonds (distance) C4'-P energy: -3.712 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -4.462 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 9.487 (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: 434 Temperature: 0.900000 Total energy: -231.605040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.605040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.858990 (E_RNA) where: Base-Base interactions energy: -159.725 where: short stacking energy: -62.057 Base-Backbone interact. energy: 0.483 local terms energy: -73.825828 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -223.413719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.413719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.685659 (E_RNA) where: Base-Base interactions energy: -144.767 where: short stacking energy: -64.561 Base-Backbone interact. energy: -0.283 local terms energy: -78.635556 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -197.072723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.072723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.958177 (E_RNA) where: Base-Base interactions energy: -131.159 where: short stacking energy: -50.665 Base-Backbone interact. energy: -0.025 local terms energy: -67.774599 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 1.885 (S_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: 434 Temperature: 1.092857 Total energy: -206.310061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.310061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.671250 (E_RNA) where: Base-Base interactions energy: -132.393 where: short stacking energy: -53.240 Base-Backbone interact. energy: 0.061 local terms energy: -74.339266 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -12.066 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: 5 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -192.285776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.285776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.648289 (E_RNA) where: Base-Base interactions energy: -125.092 where: short stacking energy: -49.742 Base-Backbone interact. energy: -0.378 local terms energy: -67.177650 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -9.870 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -15.974 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -139.385985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.385985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.854276 (E_RNA) where: Base-Base interactions energy: -97.982 where: short stacking energy: -37.762 Base-Backbone interact. energy: -0.238 local terms energy: -46.633793 where: bonds (distance) C4'-P energy: -11.553 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -6.269 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -138.225873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.225873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.356383 (E_RNA) where: Base-Base interactions energy: -89.489 where: short stacking energy: -26.035 Base-Backbone interact. energy: -0.342 local terms energy: -53.525319 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -4.996 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -95.547378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.547378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.748101 (E_RNA) where: Base-Base interactions energy: -59.055 where: short stacking energy: -18.084 Base-Backbone interact. energy: 1.039 local terms energy: -44.147327 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: 1.277 tors. eta vs tors. theta energy: 1.943 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -223.769595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.543963 (E_RNA) where: Base-Base interactions energy: -143.852 where: short stacking energy: -63.900 Base-Backbone interact. energy: -0.091 local terms energy: -82.646591 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -230.196914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.196914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.443879 (E_RNA) where: Base-Base interactions energy: -147.912 where: short stacking energy: -67.979 Base-Backbone interact. energy: -0.313 local terms energy: -82.219325 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -17.245 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -208.225421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.225421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.589858 (E_RNA) where: Base-Base interactions energy: -138.908 where: short stacking energy: -57.786 Base-Backbone interact. energy: -0.079 local terms energy: -72.602598 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -193.626827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.626827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.016134 (E_RNA) where: Base-Base interactions energy: -127.334 where: short stacking energy: -44.973 Base-Backbone interact. energy: -0.289 local terms energy: -69.609371 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -198.578746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.578746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.704849 (E_RNA) where: Base-Base interactions energy: -127.284 where: short stacking energy: -48.944 Base-Backbone interact. energy: -0.721 local terms energy: -70.700540 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -163.812122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.812122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.422039 (E_RNA) where: Base-Base interactions energy: -104.015 where: short stacking energy: -34.576 Base-Backbone interact. energy: 0.537 local terms energy: -64.943325 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 4.610 (S_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: 435 Temperature: 1.285714 Total energy: -139.442942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.442942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.208855 (E_RNA) where: Base-Base interactions energy: -91.386 where: short stacking energy: -26.374 Base-Backbone interact. energy: 0.825 local terms energy: -55.648226 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -108.647504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.647504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.313867 (E_RNA) where: Base-Base interactions energy: -67.189 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.394 local terms energy: -51.730241 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -9.899 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 10.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -237.871702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.871702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.350814 (E_RNA) where: Base-Base interactions energy: -157.510 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.409 local terms energy: -80.431708 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -224.834825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.834825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.919534 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -56.498 Base-Backbone interact. energy: -0.164 local terms energy: -82.634634 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -209.833629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.833629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.494765 (E_RNA) where: Base-Base interactions energy: -138.340 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.002 local terms energy: -75.184043 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -199.597903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.597903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.997134 (E_RNA) where: Base-Base interactions energy: -134.296 where: short stacking energy: -51.228 Base-Backbone interact. energy: -0.518 local terms energy: -66.750544 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -186.575286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.575286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.509011 (E_RNA) where: Base-Base interactions energy: -116.004 where: short stacking energy: -42.860 Base-Backbone interact. energy: 0.942 local terms energy: -74.447064 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -5.344 tors. eta vs tors. theta energy: -16.635 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -158.828987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.828987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.205185 (E_RNA) where: Base-Base interactions energy: -99.497 where: short stacking energy: -40.608 Base-Backbone interact. energy: -0.101 local terms energy: -65.606842 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -11.246 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -141.834699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.834699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.091896 (E_RNA) where: Base-Base interactions energy: -90.733 where: short stacking energy: -35.510 Base-Backbone interact. energy: -0.754 local terms energy: -56.223229 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -10.341 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -137.310507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.310507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.647427 (E_RNA) where: Base-Base interactions energy: -90.688 where: short stacking energy: -28.874 Base-Backbone interact. energy: -0.402 local terms energy: -50.557777 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -2.287 tors. eta vs tors. theta energy: -5.847 Dist. restrs. and SS energy: 4.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -238.451874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.451874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.689551 (E_RNA) where: Base-Base interactions energy: -150.737 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.096 local terms energy: -87.856529 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -227.131369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.131369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.279389 (E_RNA) where: Base-Base interactions energy: -144.622 where: short stacking energy: -59.916 Base-Backbone interact. energy: -0.405 local terms energy: -82.615587 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -19.613 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -202.656692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.656692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.982089 (E_RNA) where: Base-Base interactions energy: -137.028 where: short stacking energy: -59.855 Base-Backbone interact. energy: -0.076 local terms energy: -68.877702 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 3.325 (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: 3 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -206.712364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.712364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.059006 (E_RNA) where: Base-Base interactions energy: -130.270 where: short stacking energy: -52.396 Base-Backbone interact. energy: -0.397 local terms energy: -77.392481 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -15.952 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -197.915185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.915185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.218360 (E_RNA) where: Base-Base interactions energy: -124.804 where: short stacking energy: -55.412 Base-Backbone interact. energy: -0.804 local terms energy: -73.610801 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 1.303 (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: 437 Temperature: 1.221429 Total energy: -169.267653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.267653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.424395 (E_RNA) where: Base-Base interactions energy: -114.665 where: short stacking energy: -44.306 Base-Backbone interact. energy: 2.824 local terms energy: -61.582523 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -7.904 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -164.398365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.398365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.063631 (E_RNA) where: Base-Base interactions energy: -110.167 where: short stacking energy: -51.602 Base-Backbone interact. energy: -0.010 local terms energy: -59.736101 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -150.604803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.604803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.404867 (E_RNA) where: Base-Base interactions energy: -98.890 where: short stacking energy: -38.272 Base-Backbone interact. energy: 1.093 local terms energy: -57.608185 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -234.385214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.385214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.492894 (E_RNA) where: Base-Base interactions energy: -151.058 where: short stacking energy: -68.111 Base-Backbone interact. energy: -0.313 local terms energy: -83.122823 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -17.373 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: 7 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -227.089179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.089179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.493455 (E_RNA) where: Base-Base interactions energy: -150.566 where: short stacking energy: -62.401 Base-Backbone interact. energy: -0.197 local terms energy: -79.334489 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -204.238767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.238767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.366555 (E_RNA) where: Base-Base interactions energy: -130.119 where: short stacking energy: -52.821 Base-Backbone interact. energy: -0.375 local terms energy: -76.872176 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -193.687004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.687004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.895047 (E_RNA) where: Base-Base interactions energy: -128.351 where: short stacking energy: -47.752 Base-Backbone interact. energy: -0.129 local terms energy: -69.415553 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -194.458039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.458039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.596848 (E_RNA) where: Base-Base interactions energy: -127.345 where: short stacking energy: -49.514 Base-Backbone interact. energy: -0.782 local terms energy: -66.674400 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -11.497 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -161.791913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.791913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.573987 (E_RNA) where: Base-Base interactions energy: -102.456 where: short stacking energy: -32.966 Base-Backbone interact. energy: -0.416 local terms energy: -63.272342 where: bonds (distance) C4'-P energy: -7.807 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 3.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -151.923328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.923328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.076946 (E_RNA) where: Base-Base interactions energy: -97.094 where: short stacking energy: -46.823 Base-Backbone interact. energy: 0.743 local terms energy: -58.726238 where: bonds (distance) C4'-P energy: -12.863 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -10.960 Dist. restrs. and SS energy: 3.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -150.431117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.431117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.837450 (E_RNA) where: Base-Base interactions energy: -100.176 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.157 local terms energy: -53.054812 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -9.638 flat angles P-C4'-P energy: -2.677 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -233.231917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.231917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.455720 (E_RNA) where: Base-Base interactions energy: -150.334 where: short stacking energy: -65.638 Base-Backbone interact. energy: -0.380 local terms energy: -82.741232 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -232.406753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.406753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.545965 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -65.888 Base-Backbone interact. energy: -0.413 local terms energy: -80.606300 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -213.628904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.628904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.125577 (E_RNA) where: Base-Base interactions energy: -140.222 where: short stacking energy: -64.926 Base-Backbone interact. energy: -0.076 local terms energy: -74.857598 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -187.830375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.830375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.231802 (E_RNA) where: Base-Base interactions energy: -123.201 where: short stacking energy: -39.007 Base-Backbone interact. energy: -1.607 local terms energy: -64.423408 where: bonds (distance) C4'-P energy: -11.709 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -178.321690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.321690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.752960 (E_RNA) where: Base-Base interactions energy: -118.486 where: short stacking energy: -39.232 Base-Backbone interact. energy: -0.608 local terms energy: -61.659372 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -11.718 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -167.590993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.590993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.199696 (E_RNA) where: Base-Base interactions energy: -101.730 where: short stacking energy: -39.676 Base-Backbone interact. energy: -0.149 local terms energy: -70.320422 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -152.997497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.997497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.795165 (E_RNA) where: Base-Base interactions energy: -98.725 where: short stacking energy: -40.698 Base-Backbone interact. energy: -0.452 local terms energy: -61.145993 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -140.369304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.369304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.132818 (E_RNA) where: Base-Base interactions energy: -92.583 where: short stacking energy: -34.566 Base-Backbone interact. energy: 0.345 local terms energy: -54.894653 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -229.449855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.449855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.679226 (E_RNA) where: Base-Base interactions energy: -146.478 where: short stacking energy: -63.084 Base-Backbone interact. energy: -0.513 local terms energy: -82.688228 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -15.190 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -219.804234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.804234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.882141 (E_RNA) where: Base-Base interactions energy: -145.942 where: short stacking energy: -59.760 Base-Backbone interact. energy: -0.381 local terms energy: -73.559055 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -236.326935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.326935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.363472 (E_RNA) where: Base-Base interactions energy: -153.568 where: short stacking energy: -64.756 Base-Backbone interact. energy: -0.181 local terms energy: -83.213277 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -186.376318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.376318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.996153 (E_RNA) where: Base-Base interactions energy: -125.691 where: short stacking energy: -42.743 Base-Backbone interact. energy: -0.732 local terms energy: -60.573222 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -6.815 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: 4 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -155.211800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.211800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.825155 (E_RNA) where: Base-Base interactions energy: -100.388 where: short stacking energy: -44.043 Base-Backbone interact. energy: -0.247 local terms energy: -60.189890 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -12.097 Dist. restrs. and SS energy: 5.613 (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: 440 Temperature: 1.221429 Total energy: -165.618964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.618964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.934893 (E_RNA) where: Base-Base interactions energy: -112.672 where: short stacking energy: -49.442 Base-Backbone interact. energy: -0.518 local terms energy: -57.745058 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -177.661999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.661999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.230955 (E_RNA) where: Base-Base interactions energy: -123.560 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.039 local terms energy: -60.735313 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -6.738 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -13.792 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -126.964235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.964235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.570116 (E_RNA) where: Base-Base interactions energy: -80.800 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.457 local terms energy: -51.334506 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -227.103955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.103955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.261238 (E_RNA) where: Base-Base interactions energy: -144.668 where: short stacking energy: -66.389 Base-Backbone interact. energy: -0.227 local terms energy: -82.366678 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -16.874 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: 7 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -215.877656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.877656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.011061 (E_RNA) where: Base-Base interactions energy: -142.498 where: short stacking energy: -62.629 Base-Backbone interact. energy: -0.181 local terms energy: -76.498914 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -14.243 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -221.531385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.531385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.678672 (E_RNA) where: Base-Base interactions energy: -145.140 where: short stacking energy: -59.877 Base-Backbone interact. energy: -0.204 local terms energy: -76.334142 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -16.627 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: 5 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -182.198758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.198758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.636934 (E_RNA) where: Base-Base interactions energy: -121.198 where: short stacking energy: -39.223 Base-Backbone interact. energy: 0.828 local terms energy: -64.266781 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 2.438 (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: 4 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -168.000951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.000951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.737043 (E_RNA) where: Base-Base interactions energy: -111.083 where: short stacking energy: -47.149 Base-Backbone interact. energy: 0.472 local terms energy: -64.126301 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -159.220052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.220052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.658393 (E_RNA) where: Base-Base interactions energy: -109.482 where: short stacking energy: -25.683 Base-Backbone interact. energy: -0.097 local terms energy: -52.628725 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -173.797087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.797087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.699948 (E_RNA) where: Base-Base interactions energy: -126.939 where: short stacking energy: -54.866 Base-Backbone interact. energy: 2.543 local terms energy: -55.303188 where: bonds (distance) C4'-P energy: -8.507 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -17.168 Dist. restrs. and SS energy: 5.903 (S_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: 441 Temperature: 1.350000 Total energy: -103.408161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.408161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.236172 (E_RNA) where: Base-Base interactions energy: -62.571 where: short stacking energy: -28.598 Base-Backbone interact. energy: -1.146 local terms energy: -57.763195 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 16.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -230.361639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.361639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.372146 (E_RNA) where: Base-Base interactions energy: -160.909 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.079 local terms energy: -70.510816 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -230.205676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.205676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.296900 (E_RNA) where: Base-Base interactions energy: -149.318 where: short stacking energy: -69.093 Base-Backbone interact. energy: -0.299 local terms energy: -81.680061 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -18.198 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: 442 Temperature: 1.028571 Total energy: -217.024107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.024107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.199605 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -60.196 Base-Backbone interact. energy: 2.657 local terms energy: -74.960438 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -17.555 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: 5 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -201.483530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.483530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.241336 (E_RNA) where: Base-Base interactions energy: -134.664 where: short stacking energy: -54.130 Base-Backbone interact. energy: -0.855 local terms energy: -66.722190 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -11.167 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -12.217 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -177.857588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.857588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.550390 (E_RNA) where: Base-Base interactions energy: -110.074 where: short stacking energy: -43.721 Base-Backbone interact. energy: 0.743 local terms energy: -70.219115 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -8.270 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -152.984448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.984448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.228868 (E_RNA) where: Base-Base interactions energy: -106.618 where: short stacking energy: -36.929 Base-Backbone interact. energy: -0.339 local terms energy: -49.030849 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -170.874966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.874966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.418259 (E_RNA) where: Base-Base interactions energy: -116.822 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.268 local terms energy: -58.327773 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -6.592 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 4.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -110.273253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.273253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.816086 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -32.629 Base-Backbone interact. energy: -0.108 local terms energy: -51.805806 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -236.272286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.272286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.280220 (E_RNA) where: Base-Base interactions energy: -152.634 where: short stacking energy: -67.599 Base-Backbone interact. energy: -0.257 local terms energy: -83.405314 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.008 (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: 6 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -220.915092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.915092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.471327 (E_RNA) where: Base-Base interactions energy: -150.567 where: short stacking energy: -64.429 Base-Backbone interact. energy: -0.289 local terms energy: -70.615956 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -15.666 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -213.726946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.726946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.855439 (E_RNA) where: Base-Base interactions energy: -145.790 where: short stacking energy: -59.291 Base-Backbone interact. energy: -0.437 local terms energy: -67.627852 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -210.244057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.244057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.504977 (E_RNA) where: Base-Base interactions energy: -142.022 where: short stacking energy: -55.732 Base-Backbone interact. energy: -0.168 local terms energy: -68.314945 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -172.728030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.728030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.646242 (E_RNA) where: Base-Base interactions energy: -104.576 where: short stacking energy: -39.210 Base-Backbone interact. energy: -0.112 local terms energy: -72.958978 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -9.587 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -173.666218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.666218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.355043 (E_RNA) where: Base-Base interactions energy: -121.046 where: short stacking energy: -48.126 Base-Backbone interact. energy: -0.012 local terms energy: -58.060882 where: bonds (distance) C4'-P energy: -9.769 bonds (distance) P-C4' energy: -12.702 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -12.668 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -165.176921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.176921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.530198 (E_RNA) where: Base-Base interactions energy: -110.234 where: short stacking energy: -49.775 Base-Backbone interact. energy: -0.014 local terms energy: -60.257618 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -12.717 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -111.376143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.376143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.077352 (E_RNA) where: Base-Base interactions energy: -72.744 where: short stacking energy: -18.467 Base-Backbone interact. energy: -1.196 local terms energy: -48.954953 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -5.513 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 10.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -248.057152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.057152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.665490 (E_RNA) where: Base-Base interactions energy: -160.552 where: short stacking energy: -73.904 Base-Backbone interact. energy: -0.220 local terms energy: -88.086859 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -220.617220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.617220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.278025 (E_RNA) where: Base-Base interactions energy: -148.192 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.460 local terms energy: -72.626432 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -16.220 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: 5 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -190.921876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.921876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.268784 (E_RNA) where: Base-Base interactions energy: -125.559 where: short stacking energy: -49.325 Base-Backbone interact. energy: -0.943 local terms energy: -64.766304 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -207.266592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.266592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.396615 (E_RNA) where: Base-Base interactions energy: -132.042 where: short stacking energy: -51.713 Base-Backbone interact. energy: -0.535 local terms energy: -74.818957 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -13.463 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: 444 Temperature: 1.157143 Total energy: -184.984148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.984148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.026721 (E_RNA) where: Base-Base interactions energy: -122.983 where: short stacking energy: -53.396 Base-Backbone interact. energy: -0.048 local terms energy: -68.001066 where: bonds (distance) C4'-P energy: -13.732 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -155.987390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.987390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.329989 (E_RNA) where: Base-Base interactions energy: -109.233 where: short stacking energy: -36.263 Base-Backbone interact. energy: -0.227 local terms energy: -52.869578 where: bonds (distance) C4'-P energy: -7.876 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -158.621698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.621698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.454051 (E_RNA) where: Base-Base interactions energy: -99.868 where: short stacking energy: -30.778 Base-Backbone interact. energy: -0.161 local terms energy: -63.425613 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -106.320542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.320542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.616263 (E_RNA) where: Base-Base interactions energy: -68.707 where: short stacking energy: -31.254 Base-Backbone interact. energy: -1.218 local terms energy: -47.691336 where: bonds (distance) C4'-P energy: -7.781 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 11.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -233.760872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.760872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.857981 (E_RNA) where: Base-Base interactions energy: -151.048 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.078 local terms energy: -83.762195 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -208.357738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.357738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.505629 (E_RNA) where: Base-Base interactions energy: -131.709 where: short stacking energy: -51.184 Base-Backbone interact. energy: -0.162 local terms energy: -77.634690 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -202.160609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.160609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.027669 (E_RNA) where: Base-Base interactions energy: -131.771 where: short stacking energy: -54.353 Base-Backbone interact. energy: -0.581 local terms energy: -72.675754 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 2.867 (S_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: 445 Temperature: 1.092857 Total energy: -203.067223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.067223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.177321 (E_RNA) where: Base-Base interactions energy: -137.661 where: short stacking energy: -58.348 Base-Backbone interact. energy: -0.808 local terms energy: -64.707864 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -158.611818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.611818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.401845 (E_RNA) where: Base-Base interactions energy: -105.859 where: short stacking energy: -42.793 Base-Backbone interact. energy: -0.221 local terms energy: -59.994624 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -154.724412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.724412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.829997 (E_RNA) where: Base-Base interactions energy: -105.893 where: short stacking energy: -41.773 Base-Backbone interact. energy: -0.148 local terms energy: -54.906711 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -12.428 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: -9.933 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -127.193978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.193978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.762049 (E_RNA) where: Base-Base interactions energy: -76.490 where: short stacking energy: -29.857 Base-Backbone interact. energy: -0.721 local terms energy: -59.550266 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 9.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -91.487904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.487904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349564 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -9.464 Base-Backbone interact. energy: 0.532 local terms energy: -38.646609 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -1.450 tors. eta vs tors. theta energy: 2.465 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -219.875317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.875317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.081897 (E_RNA) where: Base-Base interactions energy: -142.896 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.343 local terms energy: -76.842329 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -16.800 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: 7 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -237.216923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.216923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.335344 (E_RNA) where: Base-Base interactions energy: -152.451 where: short stacking energy: -70.328 Base-Backbone interact. energy: -0.196 local terms energy: -86.120553 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -205.826079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.826079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.087183 (E_RNA) where: Base-Base interactions energy: -138.270 where: short stacking energy: -54.575 Base-Backbone interact. energy: -0.113 local terms energy: -67.704344 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -13.350 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -191.489600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.489600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.122142 (E_RNA) where: Base-Base interactions energy: -128.461 where: short stacking energy: -49.500 Base-Backbone interact. energy: -1.207 local terms energy: -64.453390 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -167.434479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.434479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.089333 (E_RNA) where: Base-Base interactions energy: -109.254 where: short stacking energy: -50.580 Base-Backbone interact. energy: 0.511 local terms energy: -65.060237 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.714 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -151.963927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.963927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.359774 (E_RNA) where: Base-Base interactions energy: -91.711 where: short stacking energy: -41.153 Base-Backbone interact. energy: -0.264 local terms energy: -66.564077 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 5.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -86.280863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.280863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.117211 (E_RNA) where: Base-Base interactions energy: -47.102 where: short stacking energy: -15.994 Base-Backbone interact. energy: -0.580 local terms energy: -48.435722 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: 4.297 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -136.373759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.373759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.830558 (E_RNA) where: Base-Base interactions energy: -85.787 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.949 local terms energy: -55.094601 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -223.711822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.711822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.865107 (E_RNA) where: Base-Base interactions energy: -146.655 where: short stacking energy: -61.754 Base-Backbone interact. energy: -0.161 local terms energy: -77.049669 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -12.354 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: 7 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -238.469621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.469621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.800800 (E_RNA) where: Base-Base interactions energy: -157.726 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.031 local terms energy: -83.944172 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -207.570474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.570474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.264727 (E_RNA) where: Base-Base interactions energy: -132.543 where: short stacking energy: -55.343 Base-Backbone interact. energy: -0.388 local terms energy: -75.333766 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -190.389323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.389323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.580696 (E_RNA) where: Base-Base interactions energy: -128.635 where: short stacking energy: -45.429 Base-Backbone interact. energy: -0.791 local terms energy: -64.286577 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -179.098029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.098029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.228046 (E_RNA) where: Base-Base interactions energy: -123.349 where: short stacking energy: -46.626 Base-Backbone interact. energy: -0.078 local terms energy: -62.498479 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -6.037 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -13.904 Dist. restrs. and SS energy: 5.130 (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: 8 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -149.910071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.910071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.213704 (E_RNA) where: Base-Base interactions energy: -98.215 where: short stacking energy: -23.232 Base-Backbone interact. energy: -0.862 local terms energy: -54.122950 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -4.913 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -8.473 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -100.559941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.559941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.999944 (E_RNA) where: Base-Base interactions energy: -57.061 where: short stacking energy: -22.404 Base-Backbone interact. energy: -0.199 local terms energy: -53.739924 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -4.542 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -146.062425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.062425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.395826 (E_RNA) where: Base-Base interactions energy: -94.396 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.158 local terms energy: -59.841092 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -13.859 flat angles C4'-P-C4' energy: -9.124 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 8.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -218.410795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.410795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.638564 (E_RNA) where: Base-Base interactions energy: -145.423 where: short stacking energy: -58.592 Base-Backbone interact. energy: 0.075 local terms energy: -73.289714 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -225.947622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.947622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.008326 (E_RNA) where: Base-Base interactions energy: -147.666 where: short stacking energy: -65.751 Base-Backbone interact. energy: -0.258 local terms energy: -79.565712 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -200.935524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.935524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.006778 (E_RNA) where: Base-Base interactions energy: -135.480 where: short stacking energy: -60.932 Base-Backbone interact. energy: -0.379 local terms energy: -66.148226 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -14.637 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -193.947960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.947960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.396519 (E_RNA) where: Base-Base interactions energy: -130.396 where: short stacking energy: -43.411 Base-Backbone interact. energy: -0.843 local terms energy: -63.157663 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -9.537 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: 8 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -159.947536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.947536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.220288 (E_RNA) where: Base-Base interactions energy: -111.746 where: short stacking energy: -42.023 Base-Backbone interact. energy: -0.062 local terms energy: -52.412772 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 4.273 (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: 448 Temperature: 1.221429 Total energy: -167.164384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.164384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.247521 (E_RNA) where: Base-Base interactions energy: -120.492 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.175 local terms energy: -54.295952 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -6.967 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 7.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -167.003654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.003654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.070647 (E_RNA) where: Base-Base interactions energy: -107.822 where: short stacking energy: -46.611 Base-Backbone interact. energy: -0.162 local terms energy: -62.418203 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -12.044 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -127.424155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.424155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.491257 (E_RNA) where: Base-Base interactions energy: -82.507 where: short stacking energy: -35.275 Base-Backbone interact. energy: -0.105 local terms energy: -55.879071 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 11.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -221.878806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.878806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.958602 (E_RNA) where: Base-Base interactions energy: -144.155 where: short stacking energy: -58.699 Base-Backbone interact. energy: -0.269 local terms energy: -77.534386 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -225.905380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.905380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.212989 (E_RNA) where: Base-Base interactions energy: -147.594 where: short stacking energy: -63.725 Base-Backbone interact. energy: -0.025 local terms energy: -79.591234 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -198.782342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.782342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.493108 (E_RNA) where: Base-Base interactions energy: -132.717 where: short stacking energy: -49.651 Base-Backbone interact. energy: -0.556 local terms energy: -66.220576 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -197.265505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.265505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.978408 (E_RNA) where: Base-Base interactions energy: -124.029 where: short stacking energy: -41.316 Base-Backbone interact. energy: -0.937 local terms energy: -74.011811 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -165.930332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.930332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.225139 (E_RNA) where: Base-Base interactions energy: -111.163 where: short stacking energy: -44.589 Base-Backbone interact. energy: 0.178 local terms energy: -59.300338 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -163.248801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.248801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.101138 (E_RNA) where: Base-Base interactions energy: -112.310 where: short stacking energy: -46.807 Base-Backbone interact. energy: -0.125 local terms energy: -57.666070 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -160.501772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.501772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.883228 (E_RNA) where: Base-Base interactions energy: -102.492 where: short stacking energy: -33.789 Base-Backbone interact. energy: -0.182 local terms energy: -61.209143 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -67.231201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.231201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.655363 (E_RNA) where: Base-Base interactions energy: -30.973 where: short stacking energy: -17.957 Base-Backbone interact. energy: 0.310 local terms energy: -47.992352 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -5.667 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: 0.153 Dist. restrs. and SS energy: 11.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -227.118329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.118329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.512813 (E_RNA) where: Base-Base interactions energy: -147.823 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.141 local terms energy: -79.855726 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -20.077 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -213.206188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.206188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.309340 (E_RNA) where: Base-Base interactions energy: -140.876 where: short stacking energy: -55.931 Base-Backbone interact. energy: -0.222 local terms energy: -72.211591 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -201.437679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.437679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.955463 (E_RNA) where: Base-Base interactions energy: -136.005 where: short stacking energy: -46.676 Base-Backbone interact. energy: -0.621 local terms energy: -65.329747 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -13.866 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -190.101392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.101392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.323689 (E_RNA) where: Base-Base interactions energy: -123.828 where: short stacking energy: -43.138 Base-Backbone interact. energy: -0.804 local terms energy: -66.691692 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -11.735 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: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -174.245801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.245801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.299408 (E_RNA) where: Base-Base interactions energy: -109.313 where: short stacking energy: -43.561 Base-Backbone interact. energy: -0.088 local terms energy: -71.898189 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -14.348 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -159.348282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.348282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.294795 (E_RNA) where: Base-Base interactions energy: -111.930 where: short stacking energy: -37.702 Base-Backbone interact. energy: -0.021 local terms energy: -51.768191 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -8.220 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -0.705 tors. eta vs tors. theta energy: -12.291 Dist. restrs. and SS energy: 3.947 (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: 1 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -167.623560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.623560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.263140 (E_RNA) where: Base-Base interactions energy: -109.526 where: short stacking energy: -48.347 Base-Backbone interact. energy: -0.023 local terms energy: -61.713402 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -11.663 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -51.341340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.341340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.051446 (E_RNA) where: Base-Base interactions energy: -26.268 where: short stacking energy: -11.985 Base-Backbone interact. energy: -0.528 local terms energy: -39.792211 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -2.901 tors. eta vs tors. theta energy: 3.297 Dist. restrs. and SS energy: 13.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -223.227991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.227991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.282257 (E_RNA) where: Base-Base interactions energy: -149.014 where: short stacking energy: -62.486 Base-Backbone interact. energy: -0.056 local terms energy: -75.158364 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -201.336777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.336777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.624450 (E_RNA) where: Base-Base interactions energy: -140.367 where: short stacking energy: -53.928 Base-Backbone interact. energy: -0.523 local terms energy: -60.735101 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -12.350 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -9.954 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: 6 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -214.137859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.137859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.201798 (E_RNA) where: Base-Base interactions energy: -140.990 where: short stacking energy: -58.448 Base-Backbone interact. energy: -0.082 local terms energy: -73.130106 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -15.125 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -200.705007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.705007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.038239 (E_RNA) where: Base-Base interactions energy: -126.110 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.497 local terms energy: -79.431503 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -207.402478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.402478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.464288 (E_RNA) where: Base-Base interactions energy: -135.115 where: short stacking energy: -52.313 Base-Backbone interact. energy: -1.086 local terms energy: -74.142201 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -180.938938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.938938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.790916 (E_RNA) where: Base-Base interactions energy: -123.375 where: short stacking energy: -43.529 Base-Backbone interact. energy: -0.160 local terms energy: -60.285179 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -154.051322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.051322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.041888 (E_RNA) where: Base-Base interactions energy: -97.274 where: short stacking energy: -31.398 Base-Backbone interact. energy: -0.218 local terms energy: -59.550495 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 2.991 (S_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: 451 Temperature: 1.350000 Total energy: -68.233265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.233265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.404215 (E_RNA) where: Base-Base interactions energy: -39.573 where: short stacking energy: -18.617 Base-Backbone interact. energy: -0.585 local terms energy: -41.246232 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -4.018 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 13.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -213.145525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.145525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.715720 (E_RNA) where: Base-Base interactions energy: -136.076 where: short stacking energy: -55.092 Base-Backbone interact. energy: -0.614 local terms energy: -78.058011 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -218.046513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.046513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.485101 (E_RNA) where: Base-Base interactions energy: -144.340 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.169 local terms energy: -73.976057 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -215.568008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.568008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.932538 (E_RNA) where: Base-Base interactions energy: -135.824 where: short stacking energy: -59.611 Base-Backbone interact. energy: -0.222 local terms energy: -81.885555 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -178.641789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.641789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.985270 (E_RNA) where: Base-Base interactions energy: -112.716 where: short stacking energy: -44.656 Base-Backbone interact. energy: -0.443 local terms energy: -71.132601 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -13.174 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -15.029 Dist. restrs. and SS energy: 5.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -202.328270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.328270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.296333 (E_RNA) where: Base-Base interactions energy: -135.984 where: short stacking energy: -51.655 Base-Backbone interact. energy: 0.297 local terms energy: -67.609236 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -14.072 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -184.807072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.807072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.690524 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -49.756 Base-Backbone interact. energy: -0.097 local terms energy: -67.780728 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -9.632 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -130.225928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.225928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.022313 (E_RNA) where: Base-Base interactions energy: -87.512 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.150 local terms energy: -51.360674 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 8.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -78.032866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.032866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.992002 (E_RNA) where: Base-Base interactions energy: -42.017 where: short stacking energy: -18.676 Base-Backbone interact. energy: -0.922 local terms energy: -49.426833 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -6.719 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 12.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -211.970449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.970449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.385126 (E_RNA) where: Base-Base interactions energy: -136.213 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.230 local terms energy: -75.942681 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -13.243 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -227.460946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.460946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.541037 (E_RNA) where: Base-Base interactions energy: -146.452 where: short stacking energy: -63.503 Base-Backbone interact. energy: -0.215 local terms energy: -80.873545 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -17.336 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -206.873098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.873098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.531410 (E_RNA) where: Base-Base interactions energy: -139.448 where: short stacking energy: -57.349 Base-Backbone interact. energy: -0.123 local terms energy: -68.079195 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -11.032 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -16.026 Dist. restrs. and SS energy: 0.658 (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: 4 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -189.330470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.330470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.190182 (E_RNA) where: Base-Base interactions energy: -123.509 where: short stacking energy: -41.401 Base-Backbone interact. energy: -0.591 local terms energy: -70.091123 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -17.132 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -15.141 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -180.207296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.207296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.888925 (E_RNA) where: Base-Base interactions energy: -114.122 where: short stacking energy: -40.975 Base-Backbone interact. energy: -0.281 local terms energy: -66.485335 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -12.557 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -162.112051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.112051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.345727 (E_RNA) where: Base-Base interactions energy: -103.958 where: short stacking energy: -34.575 Base-Backbone interact. energy: 0.069 local terms energy: -63.018739 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -136.731407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.731407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.880637 (E_RNA) where: Base-Base interactions energy: -100.976 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.126 local terms energy: -40.177029 where: bonds (distance) C4'-P energy: -7.851 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -97.531672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.531672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.153578 (E_RNA) where: Base-Base interactions energy: -60.071 where: short stacking energy: -21.714 Base-Backbone interact. energy: -0.257 local terms energy: -51.369526 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: 2.024 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -220.307289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.307289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.773194 (E_RNA) where: Base-Base interactions energy: -141.464 where: short stacking energy: -59.339 Base-Backbone interact. energy: -0.074 local terms energy: -79.235219 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -220.820771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.820771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.969616 (E_RNA) where: Base-Base interactions energy: -140.076 where: short stacking energy: -55.924 Base-Backbone interact. energy: -0.379 local terms energy: -80.515397 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -14.305 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -217.453169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.453169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.537969 (E_RNA) where: Base-Base interactions energy: -137.796 where: short stacking energy: -54.811 Base-Backbone interact. energy: -0.107 local terms energy: -79.635169 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -174.397671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.397671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.675309 (E_RNA) where: Base-Base interactions energy: -111.047 where: short stacking energy: -38.851 Base-Backbone interact. energy: -0.058 local terms energy: -67.570145 where: bonds (distance) C4'-P energy: -9.287 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -163.453684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.453684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.381150 (E_RNA) where: Base-Base interactions energy: -105.167 where: short stacking energy: -47.285 Base-Backbone interact. energy: -0.528 local terms energy: -64.110148 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -13.797 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -172.044103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.044103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.649157 (E_RNA) where: Base-Base interactions energy: -109.360 where: short stacking energy: -36.817 Base-Backbone interact. energy: -0.894 local terms energy: -65.394820 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 3.605 (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: 8 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -140.058665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.058665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.424880 (E_RNA) where: Base-Base interactions energy: -90.679 where: short stacking energy: -34.733 Base-Backbone interact. energy: -0.183 local terms energy: -52.562825 where: bonds (distance) C4'-P energy: -6.979 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -5.538 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: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -119.967751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.967751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.983115 (E_RNA) where: Base-Base interactions energy: -76.514 where: short stacking energy: -31.893 Base-Backbone interact. energy: -0.229 local terms energy: -47.595325 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -6.314 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -243.219511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.219511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.706387 (E_RNA) where: Base-Base interactions energy: -163.910 where: short stacking energy: -73.453 Base-Backbone interact. energy: -0.011 local terms energy: -81.400097 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -218.945054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.945054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.168344 (E_RNA) where: Base-Base interactions energy: -143.050 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.337 local terms energy: -77.573517 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -221.380361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.380361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.970812 (E_RNA) where: Base-Base interactions energy: -142.416 where: short stacking energy: -56.938 Base-Backbone interact. energy: -0.041 local terms energy: -79.512871 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -16.743 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: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -151.635037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.635037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.961476 (E_RNA) where: Base-Base interactions energy: -104.377 where: short stacking energy: -51.122 Base-Backbone interact. energy: -0.141 local terms energy: -55.443102 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -176.440048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.440048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.191191 (E_RNA) where: Base-Base interactions energy: -111.449 where: short stacking energy: -37.035 Base-Backbone interact. energy: 0.186 local terms energy: -68.968334 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 3.751 (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: 5 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -176.294006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.294006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.479882 (E_RNA) where: Base-Base interactions energy: -116.766 where: short stacking energy: -37.941 Base-Backbone interact. energy: -1.540 local terms energy: -58.173628 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -11.169 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -142.457158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.457158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.073869 (E_RNA) where: Base-Base interactions energy: -91.230 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.233 local terms energy: -54.611074 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -89.591205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.591205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.893188 (E_RNA) where: Base-Base interactions energy: -62.096 where: short stacking energy: -17.267 Base-Backbone interact. energy: -0.615 local terms energy: -35.771452 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -3.312 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 8.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -237.802782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.802782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256466 (E_RNA) where: Base-Base interactions energy: -157.599 where: short stacking energy: -65.109 Base-Backbone interact. energy: -0.027 local terms energy: -80.630728 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -19.740 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -224.529986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.529986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.756368 (E_RNA) where: Base-Base interactions energy: -142.257 where: short stacking energy: -63.054 Base-Backbone interact. energy: -0.102 local terms energy: -82.398331 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -19.043 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: 6 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -215.136049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.136049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.252791 (E_RNA) where: Base-Base interactions energy: -145.547 where: short stacking energy: -62.250 Base-Backbone interact. energy: -0.009 local terms energy: -71.374758 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -194.125981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.125981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.068945 (E_RNA) where: Base-Base interactions energy: -123.342 where: short stacking energy: -49.790 Base-Backbone interact. energy: -0.206 local terms energy: -76.520708 where: bonds (distance) C4'-P energy: -12.726 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 5.943 (S_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: 456 Temperature: 1.157143 Total energy: -172.371699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.371699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.789919 (E_RNA) where: Base-Base interactions energy: -113.875 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.966 local terms energy: -58.674674 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -4.609 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -164.966334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.966334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.409598 (E_RNA) where: Base-Base interactions energy: -108.861 where: short stacking energy: -39.967 Base-Backbone interact. energy: 0.247 local terms energy: -60.794385 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -134.512007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.512007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.027241 (E_RNA) where: Base-Base interactions energy: -90.470 where: short stacking energy: -32.971 Base-Backbone interact. energy: 1.404 local terms energy: -49.961437 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: -1.113 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -114.479302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.479302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.951670 (E_RNA) where: Base-Base interactions energy: -70.953 where: short stacking energy: -11.225 Base-Backbone interact. energy: -0.320 local terms energy: -52.077564 where: bonds (distance) C4'-P energy: -9.467 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 8.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -244.704832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.704832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.781736 (E_RNA) where: Base-Base interactions energy: -161.257 where: short stacking energy: -73.286 Base-Backbone interact. energy: -0.148 local terms energy: -83.376525 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -224.033653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.247485 (E_RNA) where: Base-Base interactions energy: -150.626 where: short stacking energy: -60.053 Base-Backbone interact. energy: -0.172 local terms energy: -73.477050 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -16.488 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -228.108937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.108937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.160868 (E_RNA) where: Base-Base interactions energy: -153.011 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.021 local terms energy: -75.945745 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -182.902915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.902915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.274947 (E_RNA) where: Base-Base interactions energy: -124.727 where: short stacking energy: -41.108 Base-Backbone interact. energy: -0.728 local terms energy: -58.889548 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -203.133926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.133926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.263143 (E_RNA) where: Base-Base interactions energy: -134.999 where: short stacking energy: -57.214 Base-Backbone interact. energy: -0.857 local terms energy: -70.406729 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -163.706217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.706217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.691933 (E_RNA) where: Base-Base interactions energy: -108.014 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.120 local terms energy: -60.558203 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -125.847480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.847480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.804616 (E_RNA) where: Base-Base interactions energy: -85.986 where: short stacking energy: -22.593 Base-Backbone interact. energy: -0.787 local terms energy: -44.031362 where: bonds (distance) C4'-P energy: -7.325 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -0.661 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -137.293477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.293477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.830417 (E_RNA) where: Base-Base interactions energy: -95.399 where: short stacking energy: -38.353 Base-Backbone interact. energy: 1.634 local terms energy: -48.389068 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -1.566 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -222.232300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.232300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.902435 (E_RNA) where: Base-Base interactions energy: -149.885 where: short stacking energy: -66.867 Base-Backbone interact. energy: -0.253 local terms energy: -72.879952 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -15.636 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -241.863432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.863432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.051851 (E_RNA) where: Base-Base interactions energy: -154.038 where: short stacking energy: -67.991 Base-Backbone interact. energy: -0.065 local terms energy: -88.058970 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -213.723793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.723793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.144963 (E_RNA) where: Base-Base interactions energy: -146.489 where: short stacking energy: -67.032 Base-Backbone interact. energy: -0.069 local terms energy: -68.075288 where: bonds (distance) C4'-P energy: -8.274 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -197.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332230 (E_RNA) where: Base-Base interactions energy: -131.528 where: short stacking energy: -45.503 Base-Backbone interact. energy: 0.472 local terms energy: -67.276932 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -10.352 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: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -194.549291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.549291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.992610 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -54.303 Base-Backbone interact. energy: -0.198 local terms energy: -71.190269 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -187.974283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.974283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.720592 (E_RNA) where: Base-Base interactions energy: -127.517 where: short stacking energy: -44.827 Base-Backbone interact. energy: -0.043 local terms energy: -64.160630 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 3.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -147.702688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.702688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.992999 (E_RNA) where: Base-Base interactions energy: -95.377 where: short stacking energy: -39.170 Base-Backbone interact. energy: -0.379 local terms energy: -57.237471 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -9.449 Dist. restrs. and SS energy: 5.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -138.239307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.239307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.019394 (E_RNA) where: Base-Base interactions energy: -93.030 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.080 local terms energy: -54.445229 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -10.737 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -224.013390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.013390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.263923 (E_RNA) where: Base-Base interactions energy: -145.770 where: short stacking energy: -62.319 Base-Backbone interact. energy: -0.319 local terms energy: -78.175458 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -15.402 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -218.503048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.503048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.757691 (E_RNA) where: Base-Base interactions energy: -149.536 where: short stacking energy: -64.228 Base-Backbone interact. energy: -0.464 local terms energy: -68.757733 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -12.609 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: 7 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -236.365384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.365384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.426182 (E_RNA) where: Base-Base interactions energy: -157.491 where: short stacking energy: -66.084 Base-Backbone interact. energy: -0.030 local terms energy: -80.952733 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -183.116433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.116433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.684619 (E_RNA) where: Base-Base interactions energy: -119.232 where: short stacking energy: -49.641 Base-Backbone interact. energy: 0.353 local terms energy: -70.850943 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -185.504106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.504106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.992383 (E_RNA) where: Base-Base interactions energy: -121.060 where: short stacking energy: -44.129 Base-Backbone interact. energy: -1.246 local terms energy: -63.686947 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -12.183 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: 2 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -137.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.998996 (E_RNA) where: Base-Base interactions energy: -93.966 where: short stacking energy: -33.848 Base-Backbone interact. energy: -0.323 local terms energy: -51.783280 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 8.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -172.272880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.272880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.104146 (E_RNA) where: Base-Base interactions energy: -114.774 where: short stacking energy: -40.903 Base-Backbone interact. energy: 1.129 local terms energy: -64.459889 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -13.694 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -9.906 Dist. restrs. and SS energy: 5.831 (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: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -137.743734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.743734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.224697 (E_RNA) where: Base-Base interactions energy: -89.234 where: short stacking energy: -26.887 Base-Backbone interact. energy: -0.248 local terms energy: -56.742773 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -225.873900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.873900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.708190 (E_RNA) where: Base-Base interactions energy: -145.119 where: short stacking energy: -66.400 Base-Backbone interact. energy: -0.126 local terms energy: -81.463265 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -15.985 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: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -226.500462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.500462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.562209 (E_RNA) where: Base-Base interactions energy: -153.140 where: short stacking energy: -68.109 Base-Backbone interact. energy: -0.473 local terms energy: -72.948879 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -222.826671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.826671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.221975 (E_RNA) where: Base-Base interactions energy: -152.091 where: short stacking energy: -69.441 Base-Backbone interact. energy: -0.371 local terms energy: -72.138411 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -188.087343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.087343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.330441 (E_RNA) where: Base-Base interactions energy: -123.095 where: short stacking energy: -55.389 Base-Backbone interact. energy: 0.508 local terms energy: -71.743203 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 6.243 (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: 5 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -190.076146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.076146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.526972 (E_RNA) where: Base-Base interactions energy: -130.377 where: short stacking energy: -43.886 Base-Backbone interact. energy: -0.836 local terms energy: -60.227104 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -140.494439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.494439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.569749 (E_RNA) where: Base-Base interactions energy: -92.826 where: short stacking energy: -37.957 Base-Backbone interact. energy: -0.161 local terms energy: -56.293704 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 8.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -150.377174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.377174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.843172 (E_RNA) where: Base-Base interactions energy: -98.621 where: short stacking energy: -31.558 Base-Backbone interact. energy: -0.161 local terms energy: -55.060809 where: bonds (distance) C4'-P energy: -8.623 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 3.466 (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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -161.332537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.332537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.328892 (E_RNA) where: Base-Base interactions energy: -110.683 where: short stacking energy: -42.496 Base-Backbone interact. energy: -0.585 local terms energy: -54.060335 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -9.183 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -12.445 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -228.225912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.225912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.269027 (E_RNA) where: Base-Base interactions energy: -148.777 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.296 local terms energy: -79.196046 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -236.822055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.822055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.014308 (E_RNA) where: Base-Base interactions energy: -151.984 where: short stacking energy: -70.350 Base-Backbone interact. energy: -0.001 local terms energy: -85.639021 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -210.513318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.513318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.732964 (E_RNA) where: Base-Base interactions energy: -143.910 where: short stacking energy: -61.032 Base-Backbone interact. energy: -0.272 local terms energy: -66.550649 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -14.175 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: 461 Temperature: 1.092857 Total energy: -187.658489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.658489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.167393 (E_RNA) where: Base-Base interactions energy: -124.610 where: short stacking energy: -52.516 Base-Backbone interact. energy: -0.192 local terms energy: -71.695239 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 7.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -189.297513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.297513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.371417 (E_RNA) where: Base-Base interactions energy: -128.078 where: short stacking energy: -45.152 Base-Backbone interact. energy: -0.412 local terms energy: -62.149454 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: -14.212 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -139.421763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.421763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.230715 (E_RNA) where: Base-Base interactions energy: -90.061 where: short stacking energy: -26.949 Base-Backbone interact. energy: -0.139 local terms energy: -54.457307 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -144.060534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.060534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.120866 (E_RNA) where: Base-Base interactions energy: -89.564 where: short stacking energy: -32.892 Base-Backbone interact. energy: 0.339 local terms energy: -61.896166 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -5.560 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -131.084295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.084295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.748711 (E_RNA) where: Base-Base interactions energy: -80.301 where: short stacking energy: -33.449 Base-Backbone interact. energy: -0.410 local terms energy: -56.038292 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -237.424708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.424708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.480457 (E_RNA) where: Base-Base interactions energy: -158.219 where: short stacking energy: -73.979 Base-Backbone interact. energy: -0.017 local terms energy: -79.244570 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -19.097 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: 3 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -220.083441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.083441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.450228 (E_RNA) where: Base-Base interactions energy: -144.434 where: short stacking energy: -59.129 Base-Backbone interact. energy: -0.209 local terms energy: -75.807552 where: bonds (distance) C4'-P energy: -10.101 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -17.733 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: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -195.932250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.932250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.464787 (E_RNA) where: Base-Base interactions energy: -121.363 where: short stacking energy: -55.019 Base-Backbone interact. energy: -0.026 local terms energy: -81.951048 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.875 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -212.261687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.261687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.335389 (E_RNA) where: Base-Base interactions energy: -141.169 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.194 local terms energy: -71.076695 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -15.674 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -186.479135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.479135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.707920 (E_RNA) where: Base-Base interactions energy: -128.059 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.451 local terms energy: -60.613038 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -172.482195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.482195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.793735 (E_RNA) where: Base-Base interactions energy: -114.965 where: short stacking energy: -31.154 Base-Backbone interact. energy: -0.014 local terms energy: -60.813948 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -146.222709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.222709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.727408 (E_RNA) where: Base-Base interactions energy: -94.563 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.176 local terms energy: -57.024332 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -133.021134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.021134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.561834 (E_RNA) where: Base-Base interactions energy: -88.746 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.244 local terms energy: -50.571737 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -3.237 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -240.705876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.705876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.785669 (E_RNA) where: Base-Base interactions energy: -159.541 where: short stacking energy: -70.852 Base-Backbone interact. energy: -0.021 local terms energy: -81.224499 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -203.462940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.462940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.927551 (E_RNA) where: Base-Base interactions energy: -133.755 where: short stacking energy: -56.277 Base-Backbone interact. energy: -0.140 local terms energy: -76.871931 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -203.852834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.852834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.890148 (E_RNA) where: Base-Base interactions energy: -134.904 where: short stacking energy: -53.441 Base-Backbone interact. energy: -0.353 local terms energy: -69.633610 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -12.737 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -201.567798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.567798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.907859 (E_RNA) where: Base-Base interactions energy: -127.324 where: short stacking energy: -55.233 Base-Backbone interact. energy: -2.590 local terms energy: -72.329284 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -12.906 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -201.161242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.161242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.818945 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -56.417 Base-Backbone interact. energy: 0.034 local terms energy: -63.235000 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -162.474684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.474684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.861107 (E_RNA) where: Base-Base interactions energy: -105.741 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.221 local terms energy: -60.188465 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -12.648 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -145.392739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.392739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.559757 (E_RNA) where: Base-Base interactions energy: -91.279 where: short stacking energy: -34.611 Base-Backbone interact. energy: -0.158 local terms energy: -61.123218 where: bonds (distance) C4'-P energy: -10.564 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 7.167 (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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -129.210040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.210040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.854069 (E_RNA) where: Base-Base interactions energy: -81.044 where: short stacking energy: -32.166 Base-Backbone interact. energy: 1.234 local terms energy: -55.043690 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -245.066649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.066649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.123781 (E_RNA) where: Base-Base interactions energy: -158.168 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.232 local terms energy: -87.171180 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -206.272720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.272720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.625230 (E_RNA) where: Base-Base interactions energy: -131.095 where: short stacking energy: -51.774 Base-Backbone interact. energy: -0.292 local terms energy: -79.238237 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -209.945396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.945396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.263319 (E_RNA) where: Base-Base interactions energy: -143.075 where: short stacking energy: -54.370 Base-Backbone interact. energy: -1.077 local terms energy: -66.976884 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -201.009163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.009163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.042146 (E_RNA) where: Base-Base interactions energy: -130.861 where: short stacking energy: -53.524 Base-Backbone interact. energy: -0.283 local terms energy: -69.898261 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -192.615442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.615442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.821754 (E_RNA) where: Base-Base interactions energy: -127.270 where: short stacking energy: -46.535 Base-Backbone interact. energy: 0.288 local terms energy: -65.839405 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -10.757 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -9.607 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: 8 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -167.997122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.997122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.764095 (E_RNA) where: Base-Base interactions energy: -110.839 where: short stacking energy: -47.015 Base-Backbone interact. energy: -0.152 local terms energy: -60.899062 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 2.767 (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: 4 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -134.324928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.324928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.098269 (E_RNA) where: Base-Base interactions energy: -91.082 where: short stacking energy: -30.584 Base-Backbone interact. energy: -0.626 local terms energy: -51.390378 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -8.384 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 8.773 (S_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: 464 Temperature: 1.350000 Total energy: -155.304774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.304774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.242095 (E_RNA) where: Base-Base interactions energy: -103.415 where: short stacking energy: -42.393 Base-Backbone interact. energy: 0.507 local terms energy: -59.334127 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -9.970 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: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -245.729346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.729346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.169342 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -75.885 Base-Backbone interact. energy: -0.473 local terms energy: -84.559888 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -204.457608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.457608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.911091 (E_RNA) where: Base-Base interactions energy: -124.419 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.225 local terms energy: -82.266657 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -16.633 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: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -207.909206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.909206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.580872 (E_RNA) where: Base-Base interactions energy: -146.286 where: short stacking energy: -54.164 Base-Backbone interact. energy: -1.247 local terms energy: -67.344579 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -207.000637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.000637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.583370 (E_RNA) where: Base-Base interactions energy: -143.240 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.443 local terms energy: -63.899895 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -12.165 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -194.651525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.651525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.868620 (E_RNA) where: Base-Base interactions energy: -122.872 where: short stacking energy: -47.049 Base-Backbone interact. energy: 0.203 local terms energy: -72.199430 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -13.196 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: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -141.871453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.871453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.716617 (E_RNA) where: Base-Base interactions energy: -90.393 where: short stacking energy: -34.886 Base-Backbone interact. energy: -1.437 local terms energy: -58.886733 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -8.824 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 8.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -155.977007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.977007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.483435 (E_RNA) where: Base-Base interactions energy: -104.998 where: short stacking energy: -40.297 Base-Backbone interact. energy: 0.039 local terms energy: -55.524952 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -8.690 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: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -144.861446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.861446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.480383 (E_RNA) where: Base-Base interactions energy: -95.834 where: short stacking energy: -40.713 Base-Backbone interact. energy: -0.015 local terms energy: -51.631789 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -11.699 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -7.874 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -239.530414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.530414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.787316 (E_RNA) where: Base-Base interactions energy: -154.760 where: short stacking energy: -69.091 Base-Backbone interact. energy: -0.004 local terms energy: -85.097063 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.257 (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: 1 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -206.505729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.505729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.774707 (E_RNA) where: Base-Base interactions energy: -134.464 where: short stacking energy: -59.461 Base-Backbone interact. energy: -0.226 local terms energy: -76.045239 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -16.639 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -206.329558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.329558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.477368 (E_RNA) where: Base-Base interactions energy: -133.142 where: short stacking energy: -48.936 Base-Backbone interact. energy: -0.962 local terms energy: -73.045187 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -200.176351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.176351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.368706 (E_RNA) where: Base-Base interactions energy: -137.244 where: short stacking energy: -62.614 Base-Backbone interact. energy: -0.563 local terms energy: -62.561957 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -11.993 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -202.170036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.170036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.425765 (E_RNA) where: Base-Base interactions energy: -142.065 where: short stacking energy: -60.762 Base-Backbone interact. energy: 2.725 local terms energy: -63.085956 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -147.098305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.098305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.316397 (E_RNA) where: Base-Base interactions energy: -102.668 where: short stacking energy: -34.465 Base-Backbone interact. energy: -0.098 local terms energy: -48.515688 where: bonds (distance) C4'-P energy: -7.181 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -164.395071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.395071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.645294 (E_RNA) where: Base-Base interactions energy: -114.668 where: short stacking energy: -41.790 Base-Backbone interact. energy: -0.325 local terms energy: -53.652570 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -5.814 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 4.250 (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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -144.986549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.986549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.469593 (E_RNA) where: Base-Base interactions energy: -95.857 where: short stacking energy: -38.212 Base-Backbone interact. energy: -0.409 local terms energy: -55.203527 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 6.483 (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: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -231.516340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.516340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.633509 (E_RNA) where: Base-Base interactions energy: -154.640 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.221 local terms energy: -76.827931 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -215.333036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.333036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.819764 (E_RNA) where: Base-Base interactions energy: -143.546 where: short stacking energy: -54.192 Base-Backbone interact. energy: -1.362 local terms energy: -73.481663 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -192.131898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.131898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.085206 (E_RNA) where: Base-Base interactions energy: -125.462 where: short stacking energy: -53.129 Base-Backbone interact. energy: -0.104 local terms energy: -70.008111 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -198.805600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.805600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.933256 (E_RNA) where: Base-Base interactions energy: -127.581 where: short stacking energy: -44.594 Base-Backbone interact. energy: -0.314 local terms energy: -71.677684 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -11.371 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -200.125667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.125667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.550078 (E_RNA) where: Base-Base interactions energy: -124.644 where: short stacking energy: -49.492 Base-Backbone interact. energy: -0.243 local terms energy: -75.663096 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -150.425019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.425019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.587543 (E_RNA) where: Base-Base interactions energy: -88.024 where: short stacking energy: -36.973 Base-Backbone interact. energy: -0.057 local terms energy: -67.551367 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -11.293 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -153.038289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.038289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.277147 (E_RNA) where: Base-Base interactions energy: -105.171 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.321 local terms energy: -54.784488 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -11.541 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -147.587382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.587382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.230624 (E_RNA) where: Base-Base interactions energy: -104.234 where: short stacking energy: -31.353 Base-Backbone interact. energy: 1.028 local terms energy: -50.025448 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -4.799 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -231.539278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.539278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.575294 (E_RNA) where: Base-Base interactions energy: -152.089 where: short stacking energy: -67.031 Base-Backbone interact. energy: -0.114 local terms energy: -79.573723 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -213.360757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.360757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.396794 (E_RNA) where: Base-Base interactions energy: -144.431 where: short stacking energy: -54.160 Base-Backbone interact. energy: -2.053 local terms energy: -67.972136 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -9.684 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -15.351 Dist. restrs. and SS energy: 0.036 (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: 6 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -205.515658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.515658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.840483 (E_RNA) where: Base-Base interactions energy: -132.485 where: short stacking energy: -52.126 Base-Backbone interact. energy: -0.038 local terms energy: -73.318001 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -11.361 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: 468 Temperature: 1.092857 Total energy: -184.553261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.553261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.785332 (E_RNA) where: Base-Base interactions energy: -113.412 where: short stacking energy: -49.113 Base-Backbone interact. energy: -0.659 local terms energy: -76.874842 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -14.432 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -195.598963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.598963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.485419 (E_RNA) where: Base-Base interactions energy: -130.547 where: short stacking energy: -50.348 Base-Backbone interact. energy: -0.290 local terms energy: -65.648749 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -11.160 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -12.035 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: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -146.924553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.924553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.411387 (E_RNA) where: Base-Base interactions energy: -90.468 where: short stacking energy: -36.516 Base-Backbone interact. energy: -0.097 local terms energy: -65.067755 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -12.049 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -166.056652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.056652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.625145 (E_RNA) where: Base-Base interactions energy: -104.156 where: short stacking energy: -36.899 Base-Backbone interact. energy: -0.223 local terms energy: -67.246040 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -12.038 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -10.591 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -135.333777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.333777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.923082 (E_RNA) where: Base-Base interactions energy: -86.635 where: short stacking energy: -40.028 Base-Backbone interact. energy: -0.141 local terms energy: -53.147450 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 4.589 (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: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -235.824833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.824833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.097780 (E_RNA) where: Base-Base interactions energy: -156.942 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.144 local terms energy: -79.680160 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.273 (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: 469 Temperature: 0.964286 Total energy: -206.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.698607 (E_RNA) where: Base-Base interactions energy: -135.527 where: short stacking energy: -57.074 Base-Backbone interact. energy: -0.094 local terms energy: -71.077572 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -13.707 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: 5 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -212.879101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.879101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.196875 (E_RNA) where: Base-Base interactions energy: -139.843 where: short stacking energy: -53.852 Base-Backbone interact. energy: -0.630 local terms energy: -73.893006 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -209.978323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.978323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.114456 (E_RNA) where: Base-Base interactions energy: -138.519 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.292 local terms energy: -71.302918 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -9.933 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -162.826170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.826170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.720239 (E_RNA) where: Base-Base interactions energy: -107.633 where: short stacking energy: -35.566 Base-Backbone interact. energy: -0.213 local terms energy: -62.789285 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -11.987 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -144.322710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.322710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.910799 (E_RNA) where: Base-Base interactions energy: -94.708 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.133 local terms energy: -52.069909 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -11.360 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -5.129 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -144.356217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.356217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.836851 (E_RNA) where: Base-Base interactions energy: -96.831 where: short stacking energy: -41.297 Base-Backbone interact. energy: 0.634 local terms energy: -56.048399 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -9.297 Dist. restrs. and SS energy: 6.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -147.983554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.983554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.438809 (E_RNA) where: Base-Base interactions energy: -90.998 where: short stacking energy: -23.279 Base-Backbone interact. energy: -0.343 local terms energy: -61.098616 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -14.125 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -237.776269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.776269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.329392 (E_RNA) where: Base-Base interactions energy: -157.483 where: short stacking energy: -67.177 Base-Backbone interact. energy: -0.047 local terms energy: -81.074635 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -16.590 Dist. restrs. and SS energy: 0.553 (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: 6 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -211.653522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.653522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.744879 (E_RNA) where: Base-Base interactions energy: -141.158 where: short stacking energy: -57.929 Base-Backbone interact. energy: -0.106 local terms energy: -71.481077 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -11.923 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: 470 Temperature: 1.028571 Total energy: -212.681988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.681988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.266009 (E_RNA) where: Base-Base interactions energy: -140.811 where: short stacking energy: -58.492 Base-Backbone interact. energy: -0.161 local terms energy: -72.294088 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -18.066 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -209.822210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.822210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.348390 (E_RNA) where: Base-Base interactions energy: -135.042 where: short stacking energy: -47.255 Base-Backbone interact. energy: -1.177 local terms energy: -74.129672 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -12.886 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -168.639251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.639251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.143767 (E_RNA) where: Base-Base interactions energy: -110.923 where: short stacking energy: -42.322 Base-Backbone interact. energy: -0.179 local terms energy: -60.042560 where: bonds (distance) C4'-P energy: -4.932 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -13.357 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -147.335795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.335795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.020934 (E_RNA) where: Base-Base interactions energy: -95.297 where: short stacking energy: -30.519 Base-Backbone interact. energy: 0.024 local terms energy: -58.286606 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -6.498 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -148.493088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.493088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.762695 (E_RNA) where: Base-Base interactions energy: -105.415 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.083 local terms energy: -51.641088 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -9.514 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -141.553701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.553701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.039764 (E_RNA) where: Base-Base interactions energy: -104.288 where: short stacking energy: -48.197 Base-Backbone interact. energy: 0.157 local terms energy: -44.908222 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -249.828374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.828374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.064034 (E_RNA) where: Base-Base interactions energy: -163.689 where: short stacking energy: -73.665 Base-Backbone interact. energy: -0.033 local terms energy: -86.341870 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -228.630708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.630708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.710199 (E_RNA) where: Base-Base interactions energy: -147.969 where: short stacking energy: -64.978 Base-Backbone interact. energy: -0.411 local terms energy: -80.329336 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -221.567365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.567365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.614091 (E_RNA) where: Base-Base interactions energy: -152.753 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.122 local terms energy: -68.739805 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -180.064339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.064339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.398506 (E_RNA) where: Base-Base interactions energy: -119.435 where: short stacking energy: -40.320 Base-Backbone interact. energy: 2.017 local terms energy: -64.259333 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -10.096 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -202.662532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.662532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.841941 (E_RNA) where: Base-Base interactions energy: -140.648 where: short stacking energy: -47.029 Base-Backbone interact. energy: -2.870 local terms energy: -61.463681 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -151.108314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.108314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.624700 (E_RNA) where: Base-Base interactions energy: -103.340 where: short stacking energy: -42.148 Base-Backbone interact. energy: -0.696 local terms energy: -54.213607 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -166.379182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.379182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.050377 (E_RNA) where: Base-Base interactions energy: -122.384 where: short stacking energy: -41.990 Base-Backbone interact. energy: -0.071 local terms energy: -49.595602 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -8.667 flat angles C4'-P-C4' energy: -10.635 flat angles P-C4'-P energy: -1.575 tors. eta vs tors. theta energy: -11.694 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -128.562442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.562442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.129559 (E_RNA) where: Base-Base interactions energy: -88.642 where: short stacking energy: -28.747 Base-Backbone interact. energy: -0.264 local terms energy: -44.276161 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -9.685 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -2.476 Dist. restrs. and SS energy: 4.567 (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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -247.578057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.578057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.587076 (E_RNA) where: Base-Base interactions energy: -169.824 where: short stacking energy: -79.241 Base-Backbone interact. energy: -0.014 local terms energy: -78.210953 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -223.563759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.563759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.665307 (E_RNA) where: Base-Base interactions energy: -145.674 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.435 local terms energy: -78.556486 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -17.712 Dist. restrs. and SS energy: 1.102 (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: 2 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -197.392053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.392053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.267061 (E_RNA) where: Base-Base interactions energy: -132.080 where: short stacking energy: -47.829 Base-Backbone interact. energy: -0.040 local terms energy: -66.339416 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -193.776025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.776025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.492625 (E_RNA) where: Base-Base interactions energy: -125.946 where: short stacking energy: -49.560 Base-Backbone interact. energy: -0.352 local terms energy: -68.195110 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -14.345 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -182.508760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.508760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.010891 (E_RNA) where: Base-Base interactions energy: -126.607 where: short stacking energy: -39.027 Base-Backbone interact. energy: -1.300 local terms energy: -59.479191 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -9.114 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.376 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -154.497454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.682610 (E_RNA) where: Base-Base interactions energy: -98.848 where: short stacking energy: -31.514 Base-Backbone interact. energy: -0.090 local terms energy: -66.078584 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -152.804076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.804076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.348694 (E_RNA) where: Base-Base interactions energy: -93.350 where: short stacking energy: -35.037 Base-Backbone interact. energy: -0.083 local terms energy: -62.915910 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -107.281246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.281246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.093898 (E_RNA) where: Base-Base interactions energy: -77.649 where: short stacking energy: -23.949 Base-Backbone interact. energy: -0.481 local terms energy: -38.993649 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -9.684 flat angles P-C4'-P energy: 2.537 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -253.870282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.870282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.483641 (E_RNA) where: Base-Base interactions energy: -168.294 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.008 local terms energy: -86.181865 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -15.792 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -24.583 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -227.507777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.507777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.560104 (E_RNA) where: Base-Base interactions energy: -152.276 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.257 local terms energy: -75.026636 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -15.410 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: 2 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -178.276158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.276158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.100447 (E_RNA) where: Base-Base interactions energy: -110.677 where: short stacking energy: -46.951 Base-Backbone interact. energy: -0.238 local terms energy: -70.185251 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -216.245788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.245788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.499284 (E_RNA) where: Base-Base interactions energy: -144.146 where: short stacking energy: -71.057 Base-Backbone interact. energy: -0.067 local terms energy: -72.286771 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -17.438 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: -185.003766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.003766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.149077 (E_RNA) where: Base-Base interactions energy: -122.483 where: short stacking energy: -40.317 Base-Backbone interact. energy: -1.083 local terms energy: -63.356938 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -7.324 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -162.210823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.210823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.138070 (E_RNA) where: Base-Base interactions energy: -111.234 where: short stacking energy: -41.307 Base-Backbone interact. energy: -0.187 local terms energy: -55.249577 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -162.727656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.727656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.323333 (E_RNA) where: Base-Base interactions energy: -99.753 where: short stacking energy: -36.328 Base-Backbone interact. energy: -0.213 local terms energy: -71.526495 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -11.643 Dist. restrs. and SS energy: 7.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -82.053426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.053426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.907338 (E_RNA) where: Base-Base interactions energy: -47.228 where: short stacking energy: -21.289 Base-Backbone interact. energy: -0.284 local terms energy: -53.395189 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 18.854 (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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -254.664866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.664866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.706383 (E_RNA) where: Base-Base interactions energy: -173.116 where: short stacking energy: -81.176 Base-Backbone interact. energy: -0.007 local terms energy: -81.583625 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -228.582919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.582919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.996952 (E_RNA) where: Base-Base interactions energy: -146.529 where: short stacking energy: -66.167 Base-Backbone interact. energy: 0.610 local terms energy: -83.078195 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -18.760 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: 474 Temperature: 1.028571 Total energy: -212.459323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.459323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.775562 (E_RNA) where: Base-Base interactions energy: -134.442 where: short stacking energy: -58.421 Base-Backbone interact. energy: -0.082 local terms energy: -78.251139 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -15.793 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -166.297264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.297264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.258245 (E_RNA) where: Base-Base interactions energy: -101.864 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.774 local terms energy: -67.620265 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -181.971582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.971582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.332042 (E_RNA) where: Base-Base interactions energy: -122.414 where: short stacking energy: -44.014 Base-Backbone interact. energy: -2.444 local terms energy: -57.474003 where: bonds (distance) C4'-P energy: -7.022 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -174.428715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.428715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.250369 (E_RNA) where: Base-Base interactions energy: -116.653 where: short stacking energy: -31.502 Base-Backbone interact. energy: -0.039 local terms energy: -61.371249 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -176.794569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.794569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.140846 (E_RNA) where: Base-Base interactions energy: -115.807 where: short stacking energy: -38.288 Base-Backbone interact. energy: -0.514 local terms energy: -67.709316 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 3.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.889 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -120.933430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.933430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.385500 (E_RNA) where: Base-Base interactions energy: -80.329 where: short stacking energy: -17.163 Base-Backbone interact. energy: -1.483 local terms energy: -47.573139 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: 0.748 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -249.761227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.761227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.933213 (E_RNA) where: Base-Base interactions energy: -169.269 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.119 local terms energy: -80.544961 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -12.072 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -210.042984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.042984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.134137 (E_RNA) where: Base-Base interactions energy: -137.578 where: short stacking energy: -53.540 Base-Backbone interact. energy: -0.451 local terms energy: -74.105228 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 2.091 (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: 6 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -229.923294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.923294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.408292 (E_RNA) where: Base-Base interactions energy: -149.866 where: short stacking energy: -67.482 Base-Backbone interact. energy: -0.206 local terms energy: -80.335543 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -19.073 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: 5 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -197.303145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.303145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.541117 (E_RNA) where: Base-Base interactions energy: -136.533 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.038 local terms energy: -60.969955 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -162.199471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.199471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.601839 (E_RNA) where: Base-Base interactions energy: -94.371 where: short stacking energy: -35.549 Base-Backbone interact. energy: -0.772 local terms energy: -70.458193 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -12.640 Dist. restrs. and SS energy: 3.402 (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: 1 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -177.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.407695 (E_RNA) where: Base-Base interactions energy: -120.142 where: short stacking energy: -42.866 Base-Backbone interact. energy: -0.793 local terms energy: -60.473011 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 3.849 (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: 4 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -172.073349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.073349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.680642 (E_RNA) where: Base-Base interactions energy: -116.351 where: short stacking energy: -36.102 Base-Backbone interact. energy: -0.131 local terms energy: -58.679065 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 2.607 (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: 475 Temperature: 1.350000 Total energy: -130.120058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.120058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.326931 (E_RNA) where: Base-Base interactions energy: -96.934 where: short stacking energy: -43.671 Base-Backbone interact. energy: 0.712 local terms energy: -39.738735 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -5.069 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -255.512657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.512657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.418856 (E_RNA) where: Base-Base interactions energy: -171.948 where: short stacking energy: -86.614 Base-Backbone interact. energy: -0.002 local terms energy: -84.468602 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -23.186 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -222.422342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.422342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.007083 (E_RNA) where: Base-Base interactions energy: -148.297 where: short stacking energy: -64.333 Base-Backbone interact. energy: 3.270 local terms energy: -78.979783 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -20.435 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: 6 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -211.708363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.708363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.907095 (E_RNA) where: Base-Base interactions energy: -145.483 where: short stacking energy: -64.272 Base-Backbone interact. energy: -0.594 local terms energy: -65.830007 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -15.639 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: 5 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -200.266557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.266557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.531513 (E_RNA) where: Base-Base interactions energy: -131.722 where: short stacking energy: -50.019 Base-Backbone interact. energy: -1.566 local terms energy: -67.243866 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -7.799 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -11.753 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -174.729829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.729829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.646277 (E_RNA) where: Base-Base interactions energy: -123.345 where: short stacking energy: -41.641 Base-Backbone interact. energy: -0.332 local terms energy: -57.335577 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -166.429134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.429134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.810572 (E_RNA) where: Base-Base interactions energy: -101.944 where: short stacking energy: -38.851 Base-Backbone interact. energy: -0.047 local terms energy: -66.819122 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -120.152421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.152421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.400678 (E_RNA) where: Base-Base interactions energy: -60.913 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.087 local terms energy: -67.408791 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -12.801 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 8.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -125.859219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.859219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.108010 (E_RNA) where: Base-Base interactions energy: -77.686 where: short stacking energy: -20.149 Base-Backbone interact. energy: -0.245 local terms energy: -57.966849 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -14.018 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 9.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -256.310076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.310076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.467680 (E_RNA) where: Base-Base interactions energy: -169.910 where: short stacking energy: -79.424 Base-Backbone interact. energy: -0.004 local terms energy: -86.553442 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -24.563 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -230.212346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.212346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.908442 (E_RNA) where: Base-Base interactions energy: -158.756 where: short stacking energy: -61.013 Base-Backbone interact. energy: -0.193 local terms energy: -72.959352 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 1.696 (S_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: 477 Temperature: 1.028571 Total energy: -218.150299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.150299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.790605 (E_RNA) where: Base-Base interactions energy: -140.316 where: short stacking energy: -58.682 Base-Backbone interact. energy: -0.164 local terms energy: -78.310474 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -16.061 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: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -197.832637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.832637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.638793 (E_RNA) where: Base-Base interactions energy: -135.051 where: short stacking energy: -50.085 Base-Backbone interact. energy: -1.292 local terms energy: -62.296337 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -169.787217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.787217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.667349 (E_RNA) where: Base-Base interactions energy: -112.210 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.367 local terms energy: -61.948141 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -188.232994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.232994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.691452 (E_RNA) where: Base-Base interactions energy: -118.421 where: short stacking energy: -40.722 Base-Backbone interact. energy: -0.209 local terms energy: -74.061884 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -103.814675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.814675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.362476 (E_RNA) where: Base-Base interactions energy: -56.411 where: short stacking energy: -12.723 Base-Backbone interact. energy: -0.477 local terms energy: -53.253710 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: 4.575 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -137.310303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.310303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.855879 (E_RNA) where: Base-Base interactions energy: -92.996 where: short stacking energy: -33.243 Base-Backbone interact. energy: -0.289 local terms energy: -50.039852 where: bonds (distance) C4'-P energy: -9.322 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -8.126 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -263.376562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.376562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.391720 (E_RNA) where: Base-Base interactions energy: -178.277 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.009 local terms energy: -85.105677 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -216.256441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.256441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.535191 (E_RNA) where: Base-Base interactions energy: -141.207 where: short stacking energy: -52.265 Base-Backbone interact. energy: -0.458 local terms energy: -75.870097 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -199.135106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.135106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.075208 (E_RNA) where: Base-Base interactions energy: -129.142 where: short stacking energy: -48.512 Base-Backbone interact. energy: -0.585 local terms energy: -71.149164 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -10.165 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -12.366 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -203.845802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.845802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.205069 (E_RNA) where: Base-Base interactions energy: -138.767 where: short stacking energy: -53.269 Base-Backbone interact. energy: -1.715 local terms energy: -65.246206 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -163.856689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.856689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.179456 (E_RNA) where: Base-Base interactions energy: -104.797 where: short stacking energy: -37.485 Base-Backbone interact. energy: -0.487 local terms energy: -62.359731 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -172.203699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.203699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.524236 (E_RNA) where: Base-Base interactions energy: -116.296 where: short stacking energy: -42.469 Base-Backbone interact. energy: -0.779 local terms energy: -59.449634 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -10.913 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -12.204 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -161.671650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.671650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.133324 (E_RNA) where: Base-Base interactions energy: -108.708 where: short stacking energy: -41.847 Base-Backbone interact. energy: 1.051 local terms energy: -56.891729 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -111.332182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.332182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.117703 (E_RNA) where: Base-Base interactions energy: -83.245 where: short stacking energy: -29.498 Base-Backbone interact. energy: 0.797 local terms energy: -34.325645 where: bonds (distance) C4'-P energy: -4.258 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -5.636 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -261.183826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.183826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.400386 (E_RNA) where: Base-Base interactions energy: -171.710 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.001 local terms energy: -89.689793 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -23.944 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: 3 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -223.743724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.743724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.984081 (E_RNA) where: Base-Base interactions energy: -147.824 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.226 local terms energy: -77.934417 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -15.214 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -205.906144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.906144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.989335 (E_RNA) where: Base-Base interactions energy: -133.753 where: short stacking energy: -55.106 Base-Backbone interact. energy: -0.174 local terms energy: -72.068365 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -12.664 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -207.490798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.490798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.774669 (E_RNA) where: Base-Base interactions energy: -136.465 where: short stacking energy: -54.313 Base-Backbone interact. energy: -1.444 local terms energy: -70.200726 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -152.099944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.099944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.471301 (E_RNA) where: Base-Base interactions energy: -107.809 where: short stacking energy: -30.606 Base-Backbone interact. energy: -0.333 local terms energy: -45.328935 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -0.978 Dist. restrs. and SS energy: 1.371 (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: 2 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -158.242546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.242546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.930879 (E_RNA) where: Base-Base interactions energy: -105.444 where: short stacking energy: -36.380 Base-Backbone interact. energy: -0.247 local terms energy: -56.240359 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 3.688 (S_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: 479 Temperature: 1.285714 Total energy: -143.506460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.506460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.856810 (E_RNA) where: Base-Base interactions energy: -91.757 where: short stacking energy: -28.914 Base-Backbone interact. energy: 1.262 local terms energy: -56.361665 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -11.477 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -113.406760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.406760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.604428 (E_RNA) where: Base-Base interactions energy: -66.522 where: short stacking energy: -25.986 Base-Backbone interact. energy: -1.130 local terms energy: -54.408639 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -251.930650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.930650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.224026 (E_RNA) where: Base-Base interactions energy: -170.310 where: short stacking energy: -76.191 Base-Backbone interact. energy: -0.016 local terms energy: -81.897774 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -11.143 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -23.608 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: 3 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -228.054663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.054663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.213865 (E_RNA) where: Base-Base interactions energy: -152.423 where: short stacking energy: -59.130 Base-Backbone interact. energy: -0.496 local terms energy: -76.294577 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -216.977706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.977706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.212273 (E_RNA) where: Base-Base interactions energy: -145.522 where: short stacking energy: -63.410 Base-Backbone interact. energy: -1.087 local terms energy: -72.668860 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -198.501936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.501936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.585138 (E_RNA) where: Base-Base interactions energy: -132.953 where: short stacking energy: -54.914 Base-Backbone interact. energy: -0.601 local terms energy: -66.031312 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -9.543 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -163.036062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.036062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.157419 (E_RNA) where: Base-Base interactions energy: -110.277 where: short stacking energy: -35.070 Base-Backbone interact. energy: -0.168 local terms energy: -57.712633 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -2.018 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -165.140898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.140898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.538357 (E_RNA) where: Base-Base interactions energy: -109.803 where: short stacking energy: -36.275 Base-Backbone interact. energy: -0.566 local terms energy: -59.059439 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -123.952247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.952247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.218833 (E_RNA) where: Base-Base interactions energy: -72.891 where: short stacking energy: -29.371 Base-Backbone interact. energy: 0.645 local terms energy: -62.953925 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 10.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -87.915701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.915701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328871 (E_RNA) where: Base-Base interactions energy: -52.394 where: short stacking energy: -20.415 Base-Backbone interact. energy: -1.160 local terms energy: -48.775355 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -3.621 tors. eta vs tors. theta energy: 2.935 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -260.832206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.832206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.117066 (E_RNA) where: Base-Base interactions energy: -174.137 where: short stacking energy: -87.207 Base-Backbone interact. energy: 0.167 local terms energy: -87.147119 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -25.985 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: 3 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -224.384227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.384227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720285 (E_RNA) where: Base-Base interactions energy: -151.457 where: short stacking energy: -65.433 Base-Backbone interact. energy: -0.661 local terms energy: -72.602254 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -12.488 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -200.394176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.394176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.862893 (E_RNA) where: Base-Base interactions energy: -134.009 where: short stacking energy: -48.908 Base-Backbone interact. energy: -0.121 local terms energy: -67.009569 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -9.001 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -203.334202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.334202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.671103 (E_RNA) where: Base-Base interactions energy: -139.284 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.592 local terms energy: -63.795553 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -157.311087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.311087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.086871 (E_RNA) where: Base-Base interactions energy: -100.723 where: short stacking energy: -27.816 Base-Backbone interact. energy: -0.317 local terms energy: -57.046650 where: bonds (distance) C4'-P energy: -8.933 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -146.374483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.374483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.141144 (E_RNA) where: Base-Base interactions energy: -92.994 where: short stacking energy: -35.230 Base-Backbone interact. energy: -0.605 local terms energy: -57.542053 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -168.594323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.594323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.358766 (E_RNA) where: Base-Base interactions energy: -115.463 where: short stacking energy: -39.735 Base-Backbone interact. energy: 0.027 local terms energy: -60.095079 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -66.936312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.936312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.898894 (E_RNA) where: Base-Base interactions energy: -33.856 where: short stacking energy: -15.339 Base-Backbone interact. energy: 0.193 local terms energy: -50.045186 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -5.802 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -0.045 Dist. restrs. and SS energy: 14.963 (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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -263.213731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.213731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.415490 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.000 local terms energy: -83.747350 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -24.466 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -228.525647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.525647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.771498 (E_RNA) where: Base-Base interactions energy: -157.277 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.646 local terms energy: -71.290734 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -196.625427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.625427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.809918 (E_RNA) where: Base-Base interactions energy: -127.798 where: short stacking energy: -50.756 Base-Backbone interact. energy: -0.594 local terms energy: -68.418169 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -196.755175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.755175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.091152 (E_RNA) where: Base-Base interactions energy: -130.750 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.962 local terms energy: -65.677077 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.336 (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: 4 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -127.624844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.624844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.507411 (E_RNA) where: Base-Base interactions energy: -80.610 where: short stacking energy: -31.491 Base-Backbone interact. energy: -0.202 local terms energy: -54.695689 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -144.050385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.050385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.278383 (E_RNA) where: Base-Base interactions energy: -94.112 where: short stacking energy: -32.327 Base-Backbone interact. energy: -0.828 local terms energy: -51.338094 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -5.259 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -4.349 Dist. restrs. and SS energy: 2.228 (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: 1 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -164.314242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.314242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.048926 (E_RNA) where: Base-Base interactions energy: -103.021 where: short stacking energy: -36.421 Base-Backbone interact. energy: 0.093 local terms energy: -65.120448 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -1.285 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -74.264516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.264516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.458808 (E_RNA) where: Base-Base interactions energy: -46.583 where: short stacking energy: -15.011 Base-Backbone interact. energy: -1.214 local terms energy: -36.498897 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -9.792 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -2.209 tors. eta vs tors. theta energy: 2.964 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -263.662011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.662011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.803005 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.000 local terms energy: -94.001147 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -24.870 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -225.771492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.771492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.465391 (E_RNA) where: Base-Base interactions energy: -150.655 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.237 local terms energy: -75.880806 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -215.254900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.254900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.845050 (E_RNA) where: Base-Base interactions energy: -135.459 where: short stacking energy: -56.327 Base-Backbone interact. energy: -0.238 local terms energy: -80.148516 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -11.757 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: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -200.491181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.491181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.751717 (E_RNA) where: Base-Base interactions energy: -124.817 where: short stacking energy: -45.896 Base-Backbone interact. energy: -0.569 local terms energy: -76.615375 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -123.208076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.208076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.743195 (E_RNA) where: Base-Base interactions energy: -73.355 where: short stacking energy: -25.590 Base-Backbone interact. energy: -0.179 local terms energy: -58.209666 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -9.590 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -169.322259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.322259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.393317 (E_RNA) where: Base-Base interactions energy: -114.044 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.390 local terms energy: -59.195571 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -138.888405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.888405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.391273 (E_RNA) where: Base-Base interactions energy: -80.143 where: short stacking energy: -24.880 Base-Backbone interact. energy: -0.211 local terms energy: -65.389998 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -105.113233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.113233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.053516 (E_RNA) where: Base-Base interactions energy: -62.224 where: short stacking energy: -19.738 Base-Backbone interact. energy: 0.415 local terms energy: -58.182422 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -11.288 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 10.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.938 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -261.077328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.077328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.497968 (E_RNA) where: Base-Base interactions energy: -174.438 where: short stacking energy: -85.593 Base-Backbone interact. energy: -0.000 local terms energy: -87.059230 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -225.226804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.226804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.443536 (E_RNA) where: Base-Base interactions energy: -147.776 where: short stacking energy: -62.994 Base-Backbone interact. energy: -0.180 local terms energy: -77.798703 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -16.286 Dist. restrs. and SS energy: 0.217 (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: 6 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -209.716706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.716706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.155066 (E_RNA) where: Base-Base interactions energy: -132.917 where: short stacking energy: -58.170 Base-Backbone interact. energy: -0.152 local terms energy: -77.086432 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -195.589046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.589046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.735745 (E_RNA) where: Base-Base interactions energy: -130.811 where: short stacking energy: -47.614 Base-Backbone interact. energy: 0.598 local terms energy: -66.696528 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -184.663473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.663473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.606692 (E_RNA) where: Base-Base interactions energy: -121.355 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.225 local terms energy: -69.414014 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -149.080988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.080988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.066233 (E_RNA) where: Base-Base interactions energy: -86.004 where: short stacking energy: -31.849 Base-Backbone interact. energy: -0.265 local terms energy: -67.796757 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -99.363104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.363104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.021644 (E_RNA) where: Base-Base interactions energy: -57.407 where: short stacking energy: -26.746 Base-Backbone interact. energy: -1.114 local terms energy: -50.769026 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -139.756793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.756793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.734662 (E_RNA) where: Base-Base interactions energy: -90.317 where: short stacking energy: -29.304 Base-Backbone interact. energy: -0.289 local terms energy: -53.128398 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -10.460 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 3.978 (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: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -264.854930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.854930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.025882 (E_RNA) where: Base-Base interactions energy: -179.960 where: short stacking energy: -82.971 Base-Backbone interact. energy: -0.000 local terms energy: -85.065232 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -230.657334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.657334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.710693 (E_RNA) where: Base-Base interactions energy: -152.901 where: short stacking energy: -70.216 Base-Backbone interact. energy: 0.854 local terms energy: -78.663656 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -18.684 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: 6 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -199.763541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.763541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.935585 (E_RNA) where: Base-Base interactions energy: -128.731 where: short stacking energy: -47.322 Base-Backbone interact. energy: -0.266 local terms energy: -70.939371 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -11.728 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: 1 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -191.216272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.216272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.875281 (E_RNA) where: Base-Base interactions energy: -135.720 where: short stacking energy: -53.193 Base-Backbone interact. energy: 0.198 local terms energy: -58.366520 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -10.006 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -8.811 tors. eta vs tors. theta energy: -13.074 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -180.403442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.403442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.490505 (E_RNA) where: Base-Base interactions energy: -112.713 where: short stacking energy: -29.828 Base-Backbone interact. energy: 0.979 local terms energy: -68.835094 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.087 (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: 485 Temperature: 1.221429 Total energy: -154.719008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.719008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.925481 (E_RNA) where: Base-Base interactions energy: -112.286 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.365 local terms energy: -50.123167 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -10.276 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -0.639 tors. eta vs tors. theta energy: -10.501 Dist. restrs. and SS energy: 7.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -86.722129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.722129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.122892 (E_RNA) where: Base-Base interactions energy: -48.345 where: short stacking energy: -14.621 Base-Backbone interact. energy: -0.567 local terms energy: -51.482660 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -157.829078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.829078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.235829 (E_RNA) where: Base-Base interactions energy: -112.735 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.002 local terms energy: -46.498925 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -260.827238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.827238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.006111 (E_RNA) where: Base-Base interactions energy: -172.954 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.000 local terms energy: -88.051426 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -224.603899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.603899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.809934 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -62.352 Base-Backbone interact. energy: 0.501 local terms energy: -80.370194 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -198.949497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.949497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.147558 (E_RNA) where: Base-Base interactions energy: -135.766 where: short stacking energy: -55.658 Base-Backbone interact. energy: 0.357 local terms energy: -68.864350 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -10.306 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -207.291485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.291485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.720218 (E_RNA) where: Base-Base interactions energy: -135.893 where: short stacking energy: -56.827 Base-Backbone interact. energy: -0.390 local terms energy: -71.437312 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -13.390 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: 4 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -148.167642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.167642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.101582 (E_RNA) where: Base-Base interactions energy: -94.354 where: short stacking energy: -38.773 Base-Backbone interact. energy: 0.410 local terms energy: -60.157354 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -9.444 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -9.144 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -179.254190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.254190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.896031 (E_RNA) where: Base-Base interactions energy: -114.933 where: short stacking energy: -39.018 Base-Backbone interact. energy: 0.825 local terms energy: -70.098416 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -146.563623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.563623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.626000 (E_RNA) where: Base-Base interactions energy: -97.453 where: short stacking energy: -35.441 Base-Backbone interact. energy: -0.170 local terms energy: -51.002606 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -6.284 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -57.283164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.283164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.979829 (E_RNA) where: Base-Base interactions energy: -28.895 where: short stacking energy: -5.900 Base-Backbone interact. energy: -0.674 local terms energy: -40.410608 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: 1.878 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 12.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -270.234493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.234493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.381878 (E_RNA) where: Base-Base interactions energy: -182.741 where: short stacking energy: -87.358 Base-Backbone interact. energy: -0.006 local terms energy: -87.635622 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -215.253899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.253899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.713048 (E_RNA) where: Base-Base interactions energy: -144.186 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.409 local terms energy: -71.118263 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -16.185 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -196.062359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.062359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.734185 (E_RNA) where: Base-Base interactions energy: -141.619 where: short stacking energy: -52.872 Base-Backbone interact. energy: -0.304 local terms energy: -55.811426 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -10.833 Dist. restrs. and SS energy: 1.672 (S_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: 487 Temperature: 1.092857 Total energy: -184.442798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.442798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.491051 (E_RNA) where: Base-Base interactions energy: -124.837 where: short stacking energy: -47.066 Base-Backbone interact. energy: -0.215 local terms energy: -59.438664 where: bonds (distance) C4'-P energy: -8.877 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -173.919147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.919147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.717028 (E_RNA) where: Base-Base interactions energy: -115.003 where: short stacking energy: -29.266 Base-Backbone interact. energy: -1.057 local terms energy: -61.671073 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -14.136 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -164.186079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.186079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.262081 (E_RNA) where: Base-Base interactions energy: -116.906 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.765 local terms energy: -53.858075 where: bonds (distance) C4'-P energy: -8.341 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 6.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -144.233222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.233222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.274248 (E_RNA) where: Base-Base interactions energy: -103.277 where: short stacking energy: -38.849 Base-Backbone interact. energy: -0.648 local terms energy: -43.349108 where: bonds (distance) C4'-P energy: -4.990 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -57.481857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.481857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.176185 (E_RNA) where: Base-Base interactions energy: -33.589 where: short stacking energy: -14.231 Base-Backbone interact. energy: 0.619 local terms energy: -41.664018 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -12.722 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: 2.003 Dist. restrs. and SS energy: 16.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -260.842640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.842640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.945160 (E_RNA) where: Base-Base interactions energy: -169.747 where: short stacking energy: -84.553 Base-Backbone interact. energy: -0.239 local terms energy: -90.958918 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -212.268392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.268392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.496219 (E_RNA) where: Base-Base interactions energy: -138.408 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.496 local terms energy: -73.591861 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -198.969360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.969360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.019177 (E_RNA) where: Base-Base interactions energy: -133.006 where: short stacking energy: -51.045 Base-Backbone interact. energy: -0.121 local terms energy: -65.891845 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -190.928625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.928625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.654966 (E_RNA) where: Base-Base interactions energy: -127.821 where: short stacking energy: -43.231 Base-Backbone interact. energy: 0.160 local terms energy: -64.993974 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -10.690 Dist. restrs. and SS energy: 1.726 (S_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: 488 Temperature: 1.157143 Total energy: -165.200566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.200566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.592513 (E_RNA) where: Base-Base interactions energy: -107.901 where: short stacking energy: -37.003 Base-Backbone interact. energy: 0.104 local terms energy: -58.962895 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 1.392 (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: 4 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -170.664936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.664936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.468797 (E_RNA) where: Base-Base interactions energy: -111.795 where: short stacking energy: -36.817 Base-Backbone interact. energy: -0.307 local terms energy: -62.366933 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -146.339770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.339770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.842812 (E_RNA) where: Base-Base interactions energy: -92.659 where: short stacking energy: -35.671 Base-Backbone interact. energy: 2.415 local terms energy: -60.612634 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -74.867949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.867949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.565244 (E_RNA) where: Base-Base interactions energy: -56.378 where: short stacking energy: -17.948 Base-Backbone interact. energy: -1.591 local terms energy: -35.915929 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -3.039 tors. eta vs tors. theta energy: 2.961 Dist. restrs. and SS energy: 12.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -254.986068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.986068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.123087 (E_RNA) where: Base-Base interactions energy: -163.990 where: short stacking energy: -78.819 Base-Backbone interact. energy: -0.304 local terms energy: -90.829112 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -210.172455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.172455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.272338 (E_RNA) where: Base-Base interactions energy: -138.568 where: short stacking energy: -58.573 Base-Backbone interact. energy: 0.369 local terms energy: -72.073573 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -220.589462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.589462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.627584 (E_RNA) where: Base-Base interactions energy: -144.610 where: short stacking energy: -56.697 Base-Backbone interact. energy: -0.254 local terms energy: -75.763544 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -187.602721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.602721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.167786 (E_RNA) where: Base-Base interactions energy: -126.682 where: short stacking energy: -52.821 Base-Backbone interact. energy: -0.617 local terms energy: -62.443816 where: bonds (distance) C4'-P energy: -10.299 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -11.116 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -208.631215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.631215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.379825 (E_RNA) where: Base-Base interactions energy: -151.510 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.310 local terms energy: -58.559987 where: bonds (distance) C4'-P energy: -9.449 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 1.749 (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: 4 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -153.512030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.512030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.755675 (E_RNA) where: Base-Base interactions energy: -102.174 where: short stacking energy: -39.225 Base-Backbone interact. energy: -0.382 local terms energy: -56.199743 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -11.241 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -121.579552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.579552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.979826 (E_RNA) where: Base-Base interactions energy: -86.799 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.814 local terms energy: -41.366340 where: bonds (distance) C4'-P energy: -9.940 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -0.258 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 7.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -93.237878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.237878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.071203 (E_RNA) where: Base-Base interactions energy: -58.716 where: short stacking energy: -22.117 Base-Backbone interact. energy: 1.047 local terms energy: -42.542444 where: bonds (distance) C4'-P energy: -7.235 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -10.267 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -0.385 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -256.400908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.400908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.962414 (E_RNA) where: Base-Base interactions energy: -163.075 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.318 local terms energy: -93.569403 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -23.417 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: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -213.279945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.279945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.411138 (E_RNA) where: Base-Base interactions energy: -139.781 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.226 local terms energy: -73.404077 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -212.629040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.800521 (E_RNA) where: Base-Base interactions energy: -134.958 where: short stacking energy: -48.544 Base-Backbone interact. energy: -1.009 local terms energy: -76.988106 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -195.438230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.438230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.997680 (E_RNA) where: Base-Base interactions energy: -126.195 where: short stacking energy: -48.542 Base-Backbone interact. energy: -0.238 local terms energy: -70.360504 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.559 (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: 1 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -202.154594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.154594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.103566 (E_RNA) where: Base-Base interactions energy: -132.755 where: short stacking energy: -57.271 Base-Backbone interact. energy: -0.326 local terms energy: -71.174765 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -156.382738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.382738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.020331 (E_RNA) where: Base-Base interactions energy: -96.280 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.239 local terms energy: -66.501776 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -131.743296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.743296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.519685 (E_RNA) where: Base-Base interactions energy: -91.726 where: short stacking energy: -26.820 Base-Backbone interact. energy: -0.222 local terms energy: -45.558619 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -120.119258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.119258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.512521 (E_RNA) where: Base-Base interactions energy: -91.434 where: short stacking energy: -33.659 Base-Backbone interact. energy: 2.048 local terms energy: -38.695081 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -8.911 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -259.200464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.200464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.473218 (E_RNA) where: Base-Base interactions energy: -173.744 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.006 local terms energy: -85.723391 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -24.424 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: 3 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -225.160241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.160241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.687961 (E_RNA) where: Base-Base interactions energy: -145.126 where: short stacking energy: -61.310 Base-Backbone interact. energy: -0.325 local terms energy: -80.236987 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -15.731 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -206.483165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.483165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.900520 (E_RNA) where: Base-Base interactions energy: -131.948 where: short stacking energy: -50.705 Base-Backbone interact. energy: -0.247 local terms energy: -74.705135 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -11.960 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: 1 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -189.565714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.565714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.197811 (E_RNA) where: Base-Base interactions energy: -131.649 where: short stacking energy: -51.525 Base-Backbone interact. energy: -0.377 local terms energy: -59.292554 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -11.630 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -190.179941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.179941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.432453 (E_RNA) where: Base-Base interactions energy: -125.914 where: short stacking energy: -40.726 Base-Backbone interact. energy: -1.238 local terms energy: -66.118909 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -9.458 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.838 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -162.139192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.139192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.082588 (E_RNA) where: Base-Base interactions energy: -106.700 where: short stacking energy: -36.570 Base-Backbone interact. energy: -0.270 local terms energy: -60.556879 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 4.943 (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: 2 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -138.509648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.509648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.214225 (E_RNA) where: Base-Base interactions energy: -88.865 where: short stacking energy: -25.353 Base-Backbone interact. energy: -0.377 local terms energy: -52.972282 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -130.941392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.941392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.264035 (E_RNA) where: Base-Base interactions energy: -98.473 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.304 local terms energy: -44.438431 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 9.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -253.262417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.262417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.468583 (E_RNA) where: Base-Base interactions energy: -171.912 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.160 local terms energy: -81.396740 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -23.175 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: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -225.933483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.933483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.005300 (E_RNA) where: Base-Base interactions energy: -152.721 where: short stacking energy: -63.372 Base-Backbone interact. energy: -0.304 local terms energy: -72.980055 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -222.933151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.933151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.254471 (E_RNA) where: Base-Base interactions energy: -146.200 where: short stacking energy: -61.156 Base-Backbone interact. energy: -0.212 local terms energy: -76.841826 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -14.382 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: 1 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -188.278412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.278412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.616496 (E_RNA) where: Base-Base interactions energy: -126.612 where: short stacking energy: -49.411 Base-Backbone interact. energy: -0.128 local terms energy: -63.876549 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 2.338 (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: 5 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -184.483964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.546360 (E_RNA) where: Base-Base interactions energy: -126.081 where: short stacking energy: -44.708 Base-Backbone interact. energy: 2.332 local terms energy: -64.762220 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -13.538 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -163.330948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.330948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.811141 (E_RNA) where: Base-Base interactions energy: -105.121 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.189 local terms energy: -61.907165 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -119.927248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.927248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.297428 (E_RNA) where: Base-Base interactions energy: -85.855 where: short stacking energy: -36.370 Base-Backbone interact. energy: -0.471 local terms energy: -43.237317 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -1.125 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -134.614528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.614528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.565066 (E_RNA) where: Base-Base interactions energy: -96.664 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.942 local terms energy: -39.958328 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -13.537 flat angles C4'-P-C4' energy: -5.907 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 2.951 (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: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -254.944241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.944241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.272092 (E_RNA) where: Base-Base interactions energy: -174.284 where: short stacking energy: -82.926 Base-Backbone interact. energy: -0.238 local terms energy: -80.749390 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -226.163453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.163453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.360748 (E_RNA) where: Base-Base interactions energy: -147.217 where: short stacking energy: -63.492 Base-Backbone interact. energy: -0.010 local terms energy: -79.133600 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -210.962660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.962660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.060857 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -52.805 Base-Backbone interact. energy: 1.382 local terms energy: -72.247396 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -186.547868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.547868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.637003 (E_RNA) where: Base-Base interactions energy: -128.513 where: short stacking energy: -48.466 Base-Backbone interact. energy: -0.338 local terms energy: -58.786176 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: 0.039 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -195.538375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.538375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.429110 (E_RNA) where: Base-Base interactions energy: -123.736 where: short stacking energy: -48.141 Base-Backbone interact. energy: 0.216 local terms energy: -72.909125 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -154.602622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.602622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.139244 (E_RNA) where: Base-Base interactions energy: -96.293 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.400 local terms energy: -65.445996 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -11.020 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: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -136.119376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.119376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.310369 (E_RNA) where: Base-Base interactions energy: -99.020 where: short stacking energy: -35.246 Base-Backbone interact. energy: 0.280 local terms energy: -46.427114 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -9.231 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -159.749962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.749962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.593411 (E_RNA) where: Base-Base interactions energy: -106.235 where: short stacking energy: -41.283 Base-Backbone interact. energy: -0.282 local terms energy: -61.676603 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -9.550 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.601 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -259.540556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.540556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.610946 (E_RNA) where: Base-Base interactions energy: -165.404 where: short stacking energy: -78.087 Base-Backbone interact. energy: -0.057 local terms energy: -94.149890 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -233.866264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.866264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.970884 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -60.662 Base-Backbone interact. energy: -0.485 local terms energy: -82.940603 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -200.583735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.583735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.880237 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -52.672 Base-Backbone interact. energy: -0.200 local terms energy: -64.693759 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -11.454 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -13.288 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: 1 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -186.373364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.373364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.434022 (E_RNA) where: Base-Base interactions energy: -122.021 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.398 local terms energy: -67.060573 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -10.463 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -183.336959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.336959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.489500 (E_RNA) where: Base-Base interactions energy: -128.304 where: short stacking energy: -52.534 Base-Backbone interact. energy: -0.456 local terms energy: -57.175202 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -142.699161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.699161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.058625 (E_RNA) where: Base-Base interactions energy: -89.741 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.000 local terms energy: -58.317034 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -8.815 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: 2 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -176.115862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.115862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.780792 (E_RNA) where: Base-Base interactions energy: -113.814 where: short stacking energy: -33.402 Base-Backbone interact. energy: -0.177 local terms energy: -65.790509 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -10.626 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -111.724451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.724451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.884862 (E_RNA) where: Base-Base interactions energy: -82.018 where: short stacking energy: -22.203 Base-Backbone interact. energy: -0.640 local terms energy: -38.543359 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -2.919 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -260.242538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.242538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.460385 (E_RNA) where: Base-Base interactions energy: -172.008 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.016 local terms energy: -88.435742 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -225.564430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.564430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.107663 (E_RNA) where: Base-Base interactions energy: -154.691 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.152 local terms energy: -71.264861 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -9.876 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -222.225190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.225190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.327797 (E_RNA) where: Base-Base interactions energy: -149.809 where: short stacking energy: -70.481 Base-Backbone interact. energy: -0.086 local terms energy: -72.433632 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -17.333 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: 5 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -181.488366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.488366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.693312 (E_RNA) where: Base-Base interactions energy: -111.948 where: short stacking energy: -39.182 Base-Backbone interact. energy: -0.749 local terms energy: -71.848189 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -185.054061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.054061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.757072 (E_RNA) where: Base-Base interactions energy: -119.774 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.370 local terms energy: -68.613196 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -167.395807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.395807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.845091 (E_RNA) where: Base-Base interactions energy: -113.849 where: short stacking energy: -38.945 Base-Backbone interact. energy: -0.190 local terms energy: -60.405370 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -146.569109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.569109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.526187 (E_RNA) where: Base-Base interactions energy: -92.211 where: short stacking energy: -41.212 Base-Backbone interact. energy: -0.297 local terms energy: -57.018305 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -8.489 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -10.447 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -144.407199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.407199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.891105 (E_RNA) where: Base-Base interactions energy: -103.408 where: short stacking energy: -34.347 Base-Backbone interact. energy: 1.668 local terms energy: -49.174192 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -12.402 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 5.484 (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: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -261.623064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.623064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.726272 (E_RNA) where: Base-Base interactions energy: -172.517 where: short stacking energy: -78.622 Base-Backbone interact. energy: -0.004 local terms energy: -89.205477 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -223.046187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.046187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.209280 (E_RNA) where: Base-Base interactions energy: -144.962 where: short stacking energy: -58.261 Base-Backbone interact. energy: -0.569 local terms energy: -77.678315 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -17.231 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: 6 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -217.187808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.187808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.433172 (E_RNA) where: Base-Base interactions energy: -142.217 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.103 local terms energy: -75.113167 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -16.837 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: 5 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -185.145425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.145425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.404144 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -57.901 Base-Backbone interact. energy: 0.556 local terms energy: -59.928420 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -178.556214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.556214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.050696 (E_RNA) where: Base-Base interactions energy: -116.435 where: short stacking energy: -49.317 Base-Backbone interact. energy: -0.023 local terms energy: -64.593188 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -13.314 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: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -170.370276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.370276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.605162 (E_RNA) where: Base-Base interactions energy: -123.293 where: short stacking energy: -45.309 Base-Backbone interact. energy: -0.256 local terms energy: -51.124569 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -2.127 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -136.910157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.910157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.099540 (E_RNA) where: Base-Base interactions energy: -93.586 where: short stacking energy: -33.806 Base-Backbone interact. energy: -1.579 local terms energy: -46.934070 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -128.713117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.713117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.569486 (E_RNA) where: Base-Base interactions energy: -90.421 where: short stacking energy: -38.811 Base-Backbone interact. energy: -0.204 local terms energy: -51.943198 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 12.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -256.979580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.979580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.319102 (E_RNA) where: Base-Base interactions energy: -174.120 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.035 local terms energy: -83.163973 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -223.918467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.918467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.030630 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.417 local terms energy: -70.242375 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -225.733263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.733263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.077621 (E_RNA) where: Base-Base interactions energy: -151.208 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.181 local terms energy: -74.688929 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -17.339 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -178.639892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.639892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.839902 (E_RNA) where: Base-Base interactions energy: -118.858 where: short stacking energy: -44.645 Base-Backbone interact. energy: -0.295 local terms energy: -62.686731 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -177.424047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.424047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.160394 (E_RNA) where: Base-Base interactions energy: -112.059 where: short stacking energy: -46.745 Base-Backbone interact. energy: -0.680 local terms energy: -67.064833 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -12.824 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -156.104853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.104853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.318061 (E_RNA) where: Base-Base interactions energy: -106.492 where: short stacking energy: -32.550 Base-Backbone interact. energy: -0.385 local terms energy: -53.440982 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -10.622 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -154.980965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.980965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.978564 (E_RNA) where: Base-Base interactions energy: -103.202 where: short stacking energy: -34.695 Base-Backbone interact. energy: 0.283 local terms energy: -55.060250 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -9.752 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -2.867 tors. eta vs tors. theta energy: -7.031 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: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -108.466113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.466113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.014764 (E_RNA) where: Base-Base interactions energy: -66.218 where: short stacking energy: -28.019 Base-Backbone interact. energy: -0.141 local terms energy: -51.018344 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -9.397 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -254.004336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.004336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.260036 (E_RNA) where: Base-Base interactions energy: -170.786 where: short stacking energy: -79.880 Base-Backbone interact. energy: -0.007 local terms energy: -83.467478 where: bonds (distance) C4'-P energy: -15.208 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -24.965 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: 6 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -222.254383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.396814 (E_RNA) where: Base-Base interactions energy: -152.548 where: short stacking energy: -64.237 Base-Backbone interact. energy: 0.658 local terms energy: -70.506313 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -10.896 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -241.871627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.871627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.038503 (E_RNA) where: Base-Base interactions energy: -155.442 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.913 local terms energy: -85.683257 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -20.364 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: 2 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -170.699486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.699486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.359496 (E_RNA) where: Base-Base interactions energy: -110.147 where: short stacking energy: -47.647 Base-Backbone interact. energy: -0.713 local terms energy: -65.229618 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -12.243 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -176.537436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.537436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.316548 (E_RNA) where: Base-Base interactions energy: -120.352 where: short stacking energy: -40.621 Base-Backbone interact. energy: -0.222 local terms energy: -57.742107 where: bonds (distance) C4'-P energy: -9.281 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -138.826067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.826067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.796719 (E_RNA) where: Base-Base interactions energy: -87.378 where: short stacking energy: -31.576 Base-Backbone interact. energy: -0.470 local terms energy: -55.948824 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -140.428611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.428611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.682555 (E_RNA) where: Base-Base interactions energy: -88.148 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.540 local terms energy: -58.993746 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -112.180121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.180121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.879632 (E_RNA) where: Base-Base interactions energy: -72.731 where: short stacking energy: -25.139 Base-Backbone interact. energy: -0.154 local terms energy: -48.993732 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -245.743366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.743366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.883975 (E_RNA) where: Base-Base interactions energy: -158.248 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.309 local terms energy: -87.327509 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -233.942766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.942766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.364458 (E_RNA) where: Base-Base interactions energy: -153.717 where: short stacking energy: -64.888 Base-Backbone interact. energy: 0.814 local terms energy: -81.461364 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -210.394699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.394699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.841684 (E_RNA) where: Base-Base interactions energy: -141.675 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.233 local terms energy: -68.933252 where: bonds (distance) C4'-P energy: -11.665 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -185.335935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.335935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.006662 (E_RNA) where: Base-Base interactions energy: -120.636 where: short stacking energy: -52.306 Base-Backbone interact. energy: -0.216 local terms energy: -69.868831 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -18.518 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -177.189279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.189279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.773835 (E_RNA) where: Base-Base interactions energy: -121.156 where: short stacking energy: -39.359 Base-Backbone interact. energy: 1.906 local terms energy: -60.644073 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -9.993 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -11.240 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -164.900062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.900062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.223959 (E_RNA) where: Base-Base interactions energy: -112.049 where: short stacking energy: -45.558 Base-Backbone interact. energy: -0.179 local terms energy: -57.919332 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -116.643128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.643128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.613904 (E_RNA) where: Base-Base interactions energy: -67.597 where: short stacking energy: -25.047 Base-Backbone interact. energy: -0.764 local terms energy: -57.252922 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 8.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -98.074607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.074607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.965040 (E_RNA) where: Base-Base interactions energy: -62.260 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.422 local terms energy: -49.282941 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 13.890 (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: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -244.891757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.891757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.148454 (E_RNA) where: Base-Base interactions energy: -161.286 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.019 local terms energy: -83.843254 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -255.326645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.326645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.480187 (E_RNA) where: Base-Base interactions energy: -166.916 where: short stacking energy: -79.010 Base-Backbone interact. energy: -0.139 local terms energy: -88.425789 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -214.936043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.936043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.583445 (E_RNA) where: Base-Base interactions energy: -139.672 where: short stacking energy: -60.835 Base-Backbone interact. energy: -0.354 local terms energy: -75.556900 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -15.996 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -178.688575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.688575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.161208 (E_RNA) where: Base-Base interactions energy: -123.314 where: short stacking energy: -50.411 Base-Backbone interact. energy: -0.152 local terms energy: -60.973941 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -7.144 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -158.476833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.476833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.839804 (E_RNA) where: Base-Base interactions energy: -106.398 where: short stacking energy: -40.713 Base-Backbone interact. energy: -0.113 local terms energy: -58.892199 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -5.926 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -159.221734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.221734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.233075 (E_RNA) where: Base-Base interactions energy: -113.645 where: short stacking energy: -44.992 Base-Backbone interact. energy: -0.326 local terms energy: -49.031564 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -4.562 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -127.295027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.295027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.238321 (E_RNA) where: Base-Base interactions energy: -88.579 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.582 local terms energy: -45.076792 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 6.943 (S_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: 500 Temperature: 1.350000 Total energy: -93.396613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.396613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.802229 (E_RNA) where: Base-Base interactions energy: -60.674 where: short stacking energy: -20.009 Base-Backbone interact. energy: -1.431 local terms energy: -42.697480 where: bonds (distance) C4'-P energy: -9.360 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -0.556 Dist. restrs. and SS energy: 11.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -241.453761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.453761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.913775 (E_RNA) where: Base-Base interactions energy: -158.632 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.460 local terms energy: -83.215554 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -18.732 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -261.496147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.496147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.799931 (E_RNA) where: Base-Base interactions energy: -173.274 where: short stacking energy: -83.896 Base-Backbone interact. energy: -0.018 local terms energy: -88.507286 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -221.127293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.127293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.343204 (E_RNA) where: Base-Base interactions energy: -147.218 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.284 local terms energy: -73.840718 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -181.431234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.431234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.223899 (E_RNA) where: Base-Base interactions energy: -125.361 where: short stacking energy: -51.355 Base-Backbone interact. energy: -0.259 local terms energy: -57.801456 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -0.537 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 1.793 (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: 501 Temperature: 1.157143 Total energy: -146.564078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.564078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.110495 (E_RNA) where: Base-Base interactions energy: -88.637 where: short stacking energy: -39.268 Base-Backbone interact. energy: -0.620 local terms energy: -66.367299 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -12.012 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -176.055406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.055406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.154478 (E_RNA) where: Base-Base interactions energy: -124.951 where: short stacking energy: -43.447 Base-Backbone interact. energy: 0.943 local terms energy: -54.146564 where: bonds (distance) C4'-P energy: -5.976 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -109.802732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.802732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.650217 (E_RNA) where: Base-Base interactions energy: -63.252 where: short stacking energy: -24.135 Base-Backbone interact. energy: -0.848 local terms energy: -52.550083 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -8.447 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -116.718916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.718916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.322741 (E_RNA) where: Base-Base interactions energy: -66.692 where: short stacking energy: -26.603 Base-Backbone interact. energy: -0.132 local terms energy: -58.499000 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -13.374 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -1.472 Dist. restrs. and SS energy: 8.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1530894 moves confirmed later: 1689916 all moves confirmed: 3220810 percent of confirmed moves: 4.026013 current total energy: -217.032803 recalc. total energy: -217.032803 replica 3 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1585390 moves confirmed later: 1762320 all moves confirmed: 3347710 percent of confirmed moves: 4.184638 current total energy: -211.779477 recalc. total energy: -211.779477 replica 6 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1543807 moves confirmed later: 1704433 all moves confirmed: 3248240 percent of confirmed moves: 4.060300 current total energy: -179.206314 recalc. total energy: -179.206314 replica 2 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1835096 moves confirmed later: 2037885 all moves confirmed: 3872981 percent of confirmed moves: 4.841226 current total energy: -152.061804 recalc. total energy: -152.061804 replica 1 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1755382 moves confirmed later: 1957616 all moves confirmed: 3712998 percent of confirmed moves: 4.641248 current total energy: -136.340692 recalc. total energy: -136.340692 replica 8 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1890893 moves confirmed later: 2088062 all moves confirmed: 3978955 percent of confirmed moves: 4.973694 current total energy: -129.590278 recalc. total energy: -129.590278 replica 4 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1929483 moves confirmed later: 2130038 all moves confirmed: 4059521 percent of confirmed moves: 5.074401 current total energy: -84.703544 recalc. total energy: -84.703544 replica 5 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1585387 moves confirmed later: 1761920 all moves confirmed: 3347307 percent of confirmed moves: 4.184134 current total energy: -83.840239 recalc. total energy: -83.840239 out arg RESULTS//1/Two-chained_RNA-18583186_01 Time of doing 800000 iterations: 291.176 seconds